(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide

C95H106N16O8S6 — CID 167570526

IUPAC(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide
SMILESC/C=C(\SC)C(=O)NC1CCCC(n2c(-c3cccs3)nc3cc(C(=O)CC)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3cccnc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccncc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccsc3)nc3cc(C(=O)CC)ccc32)C1
InChIInChI=1S/C25H29N3O2S2.C24H27N3O2S2.2C23H25N5O2S/c1-4-21(29)16-11-12-20-19(14-16)27-24(23-10-7-13-32-23)28(20)18-9-6-8-17(15-18)26-25(30)22(5-2)31-3;1-4-22(28)16-8-9-21-20(12-16)26-23(17-10-11-31-14-17)27(21)19-7-5-6-18(13-19)25-24(29)15(2)30-3;1-14(31-2)23(30)26-17-6-3-7-18(12-17)28-20-9-8-15(21(24)29)11-19(20)27-22(28)16-5-4-10-25-13-16;1-14(31-2)23(30)26-17-4-3-5-18(13-17)28-20-7-6-16(21(24)29)12-19(20)27-22(28)15-8-10-25-11-9-15/h5,7,10-14,17-18H,4,6,8-9,15H2,1-3H3,(H,26,30);8-12,14,18-19H,2,4-7,13H2,1,3H3,(H,25,29);4-5,8-11,13,17-18H,1,3,6-7,12H2,2H3,(H2,24,29)(H,26,30);6-12,17-18H,1,3-5,13H2,2H3,(H2,24,29)(H,26,30)/b22-5-;;;
InChIKeyFVTAIURWYLHESJ-VCZJHCLOSA-N
MW1792.40 g/mol
LogP19.41
Rot. Bonds26

About (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide

(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide (PubChem CID 167570526) has the molecular formula C95H106N16O8S6 and a molecular weight of 1792.40 g/mol. Its IUPAC name is (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide
PubChem CID167570526
Molecular FormulaC95H106N16O8S6
Molecular Weight1792.40 g/mol
Exact Mass1790.67
IUPAC Name(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide
SMILESC/C=C(\SC)C(=O)NC1CCCC(n2c(-c3cccs3)nc3cc(C(=O)CC)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3cccnc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccncc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccsc3)nc3cc(C(=O)CC)ccc32)C1
InChIInChI=1S/C25H29N3O2S2.C24H27N3O2S2.2C23H25N5O2S/c1-4-21(29)16-11-12-20-19(14-16)27-24(23-10-7-13-32-23)28(20)18-9-6-8-17(15-18)26-25(30)22(5-2)31-3;1-4-22(28)16-8-9-21-20(12-16)26-23(17-10-11-31-14-17)27(21)19-7-5-6-18(13-19)25-24(29)15(2)30-3;1-14(31-2)23(30)26-17-6-3-7-18(12-17)28-20-9-8-15(21(24)29)11-19(20)27-22(28)16-5-4-10-25-13-16;1-14(31-2)23(30)26-17-4-3-5-18(13-17)28-20-7-6-16(21(24)29)12-19(20)27-22(28)15-8-10-25-11-9-15/h5,7,10-14,17-18H,4,6,8-9,15H2,1-3H3,(H,26,30);8-12,14,18-19H,2,4-7,13H2,1,3H3,(H,25,29);4-5,8-11,13,17-18H,1,3,6-7,12H2,2H3,(H2,24,29)(H,26,30);6-12,17-18H,1,3-5,13H2,2H3,(H2,24,29)(H,26,30)/b22-5-;;;
InChIKeyFVTAIURWYLHESJ-VCZJHCLOSA-N
XLogP19.41
TPSA333.78 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.40
LogP ≤ 519.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Bcat-IN-1
CID 118988431
1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044545
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044553
1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044547
5-[3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 127051279
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044725
7-[(cyclobutylcarbonyl)amino]-1-methyl-2-(4-pyridinyl)-N-[2-(2-thienyl)ethyl]-1H-benzimidazole-5-carboxamide
CID 28333592
N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 118438613
N-(2-aminophenyl)-4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 123645591
N-[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123793932
N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515355
N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 157247874

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide?
The IUPAC name of (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide (CID 167570526) is (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide?
The canonical SMILES for (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide is C/C=C(\SC)C(=O)NC1CCCC(n2c(-c3cccs3)nc3cc(C(=O)CC)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3cccnc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccncc3)nc3cc(C(N)=O)ccc32)C1.C=C(SC)C(=O)NC1CCCC(n2c(-c3ccsc3)nc3cc(C(=O)CC)ccc32)C1.
What is the InChIKey of (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide?
The InChIKey is FVTAIURWYLHESJ-VCZJHCLOSA-N. The full InChI is InChI=1S/C25H29N3O2S2.C24H27N3O2S2.2C23H25N5O2S/c1-4-21(29)16-11-12-20-19(14-16)27-24(23-10-7-13-32-23)28(20)18-9-6-8-17(15-18)26-25(30)22(5-2)31-3;1-4-22(28)16-8-9-21-20(12-16)26-23(17-10-11-31-14-17)27(21)19-7-5-6-18(13-19)25-24(29)15(2)30-3;1-14(31-2)23(30)26-17-6-3-7-18(12-17)28-20-9-8-15(21(24)29)11-19(20)27-22(28)16-5-4-10-25-13-16;1-14(31-2)23(30)26-17-4-3-5-18(13-17)28-20-7-6-16(21(24)29)12-19(20)27-22(28)15-8-10-25-11-9-15/h5,7,10-14,17-18H,4,6,8-9,15H2,1-3H3,(H,26,30);8-12,14,18-19H,2,4-7,13H2,1,3H3,(H,25,29);4-5,8-11,13,17-18H,1,3,6-7,12H2,2H3,(H2,24,29)(H,26,30);6-12,17-18H,1,3-5,13H2,2H3,(H2,24,29)(H,26,30)/b22-5-;;;.
What are the key properties of (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide?
(Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide has a molecular weight of 1792.40 g/mol, XLogP of 19.41, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-2-ylbenzimidazol-1-yl)cyclohexyl]but-2-enamide;2-methylsulfanyl-N-[3-(5-propanoyl-2-thiophen-3-ylbenzimidazol-1-yl)cyclohexyl]prop-2-enamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide;1-[3-(2-methylsulfanylprop-2-enoylamino)cyclohexyl]-2-pyridin-4-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 167570526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).