1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide

C179H179N20O16S6+ — CID 167589962

IUPAC1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide
SMILESC.C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)Nc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc([NH+]=O)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(-c3ccccc3)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C33H31N3O2S.C32H33N3O3S.C30H30N4O3S.C29H27N3O2S.C27H26N4O3S.C27H27N3O3S.CH4/c1-2-29(37)24-14-15-28-27(21-24)35-33(26-13-6-7-18-34-26)36(28)25-12-8-9-22(19-25)20-30(38)32-17-16-31(39-32)23-10-4-3-5-11-23;1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26;1-3-25(35)20-11-12-24-23(18-20)32-30(22-10-5-6-15-31-22)34(24)21-9-7-8-19(16-21)17-26(36)27-13-14-29(38-27)33-28(37)4-2;1-3-22-12-14-28(35-22)27(34)17-19-8-7-9-21(16-19)32-25-13-11-20(26(33)4-2)18-24(25)31-29(32)23-10-5-6-15-30-23;1-2-23(32)18-9-10-22-21(16-18)29-27(20-8-3-4-13-28-20)31(22)19-7-5-6-17(14-19)15-24(33)25-11-12-26(30-34)35-25;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21;/h3-7,10-11,13-18,21-22,25H,2,8-9,12,19-20H2,1H3;3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;3-4,8-13,16-17,19H,2,5-7,14-15H2,1H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3;1H4/p+1/t22-,25+;21-,23+;2*19-,21+;17-,19-;18-,20+;/m000010./s1
InChIKeyIHOAKUJFWSCIPC-CARZONBVSA-O
MW3058.93 g/mol
LogP41.62
Rot. Bonds49

About 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide

1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide (PubChem CID 167589962) has the molecular formula C179H179N20O16S6+ and a molecular weight of 3058.93 g/mol. Its IUPAC name is 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide
PubChem CID167589962
Molecular FormulaC179H179N20O16S6+
Molecular Weight3058.93 g/mol
Exact Mass3056.21
IUPAC Name1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide
SMILESC.C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)Nc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc([NH+]=O)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(-c3ccccc3)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C33H31N3O2S.C32H33N3O3S.C30H30N4O3S.C29H27N3O2S.C27H26N4O3S.C27H27N3O3S.CH4/c1-2-29(37)24-14-15-28-27(21-24)35-33(26-13-6-7-18-34-26)36(28)25-12-8-9-22(19-25)20-30(38)32-17-16-31(39-32)23-10-4-3-5-11-23;1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26;1-3-25(35)20-11-12-24-23(18-20)32-30(22-10-5-6-15-31-22)34(24)21-9-7-8-19(16-21)17-26(36)27-13-14-29(38-27)33-28(37)4-2;1-3-22-12-14-28(35-22)27(34)17-19-8-7-9-21(16-19)32-25-13-11-20(26(33)4-2)18-24(25)31-29(32)23-10-5-6-15-30-23;1-2-23(32)18-9-10-22-21(16-18)29-27(20-8-3-4-13-28-20)31(22)19-7-5-6-17(14-19)15-24(33)25-11-12-26(30-34)35-25;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21;/h3-7,10-11,13-18,21-22,25H,2,8-9,12,19-20H2,1H3;3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;3-4,8-13,16-17,19H,2,5-7,14-15H2,1H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3;1H4/p+1/t22-,25+;21-,23+;2*19-,21+;17-,19-;18-,20+;/m000010./s1
InChIKeyIHOAKUJFWSCIPC-CARZONBVSA-O
XLogP41.62
TPSA475.54 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003058.93
LogP ≤ 541.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?
The IUPAC name of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide (CID 167589962) is 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?
The canonical SMILES for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide is C.C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)Nc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc([NH+]=O)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(-c3ccccc3)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?
The InChIKey is IHOAKUJFWSCIPC-CARZONBVSA-O. The full InChI is InChI=1S/C33H31N3O2S.C32H33N3O3S.C30H30N4O3S.C29H27N3O2S.C27H26N4O3S.C27H27N3O3S.CH4/c1-2-29(37)24-14-15-28-27(21-24)35-33(26-13-6-7-18-34-26)36(28)25-12-8-9-22(19-25)20-30(38)32-17-16-31(39-32)23-10-4-3-5-11-23;1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26;1-3-25(35)20-11-12-24-23(18-20)32-30(22-10-5-6-15-31-22)34(24)21-9-7-8-19(16-21)17-26(36)27-13-14-29(38-27)33-28(37)4-2;1-3-22-12-14-28(35-22)27(34)17-19-8-7-9-21(16-19)32-25-13-11-20(26(33)4-2)18-24(25)31-29(32)23-10-5-6-15-30-23;1-2-23(32)18-9-10-22-21(16-18)29-27(20-8-3-4-13-28-20)31(22)19-7-5-6-17(14-19)15-24(33)25-11-12-26(30-34)35-25;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21;/h3-7,10-11,13-18,21-22,25H,2,8-9,12,19-20H2,1H3;3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;3-4,8-13,16-17,19H,2,5-7,14-15H2,1H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3;1H4/p+1/t22-,25+;21-,23+;2*19-,21+;17-,19-;18-,20+;/m000010./s1.
What are the key properties of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?
1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide has a molecular weight of 3058.93 g/mol, XLogP of 41.62, 49 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methane;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;oxo-[5-[2-[(1R,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 167589962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).