bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C112H131N23O9S2 — CID 157478522

IUPACbis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ncc(C)o5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5=NCC(C)=N5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/2C30H40N6O2.C26H26N6O2S.C26H25N5O3S/c2*1-7-26(37)35-14-12-30(19-35)16-22(17-30)36-24-11-10-21(18-31-20(2)29(3,4)5)15-23(24)32-28(36)33-27(38)25-9-8-13-34(25)6;1-3-22(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)29-25(32)30-24(34)21-9-8-20(35-21)23-27-14-16(2)28-23;1-3-22(32)30-11-10-26(15-30)12-17(13-26)31-19-7-5-4-6-18(19)28-25(31)29-23(33)20-8-9-21(35-20)24-27-14-16(2)34-24/h2*7-11,13,15,20,22,31H,1,12,14,16-19H2,2-6H3,(H,32,33,38);3-9,17H,1,10-15H2,2H3,(H,29,30,34);3-9,14,17H,1,10-13,15H2,2H3,(H,28,29,33)/t2*20-,22?,30?;;/m00../s1
InChIKeyBVWNXQAKDNVICL-PSTCIZJASA-N
MW2007.57 g/mol
LogP19.15
Rot. Bonds24

About bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 157478522) has the molecular formula C112H131N23O9S2 and a molecular weight of 2007.57 g/mol. Its IUPAC name is bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Namebis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID157478522
Molecular FormulaC112H131N23O9S2
Molecular Weight2007.57 g/mol
Exact Mass2005.99
IUPAC Namebis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ncc(C)o5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5=NCC(C)=N5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/2C30H40N6O2.C26H26N6O2S.C26H25N5O3S/c2*1-7-26(37)35-14-12-30(19-35)16-22(17-30)36-24-11-10-21(18-31-20(2)29(3,4)5)15-23(24)32-28(36)33-27(38)25-9-8-13-34(25)6;1-3-22(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)29-25(32)30-24(34)21-9-8-20(35-21)23-27-14-16(2)28-23;1-3-22(32)30-11-10-26(15-30)12-17(13-26)31-19-7-5-4-6-18(19)28-25(31)29-23(33)20-8-9-21(35-20)24-27-14-16(2)34-24/h2*7-11,13,15,20,22,31H,1,12,14,16-19H2,2-6H3,(H,32,33,38);3-9,17H,1,10-15H2,2H3,(H,29,30,34);3-9,14,17H,1,10-13,15H2,2H3,(H,28,29,33)/t2*20-,22?,30?;;/m00../s1
InChIKeyBVWNXQAKDNVICL-PSTCIZJASA-N
XLogP19.15
TPSA353.59 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002007.57
LogP ≤ 519.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 25190531
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277643
N-[5-(methylamino)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277652
N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277696
N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277773
5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277790
N-[5-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277800
N-(1-(2-hydroxy-2-methylpropyl)-5-((methyl(phenyl)amino)methyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573266
N-(1-(2-hydroxy-2-methylpropyl)-5-((phenylamino)methyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573267
N-(5-((cyclohexyl(methyl)amino)methyl)-1-(2-hydroxy-2-methylpropyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573268
N-(5-((cyclohexylamino)methyl)-1-(2-hydroxy-2-methylpropyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573269
N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277686

Frequently Asked Questions

What is the IUPAC name of bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 157478522) is bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ncc(C)o5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C5=NCC(C)=N5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccn4C)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is BVWNXQAKDNVICL-PSTCIZJASA-N. The full InChI is InChI=1S/2C30H40N6O2.C26H26N6O2S.C26H25N5O3S/c2*1-7-26(37)35-14-12-30(19-35)16-22(17-30)36-24-11-10-21(18-31-20(2)29(3,4)5)15-23(24)32-28(36)33-27(38)25-9-8-13-34(25)6;1-3-22(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)29-25(32)30-24(34)21-9-8-20(35-21)23-27-14-16(2)28-23;1-3-22(32)30-11-10-26(15-30)12-17(13-26)31-19-7-5-4-6-18(19)28-25(31)29-23(33)20-8-9-21(35-20)24-27-14-16(2)34-24/h2*7-11,13,15,20,22,31H,1,12,14,16-19H2,2-6H3,(H,32,33,38);3-9,17H,1,10-15H2,2H3,(H,29,30,34);3-9,14,17H,1,10-13,15H2,2H3,(H,28,29,33)/t2*20-,22?,30?;;/m00../s1.
What are the key properties of bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 2007.57 g/mol, XLogP of 19.15, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1-methylpyrrole-2-carboxamide);5-(5-methyl-4H-imidazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(5-methyl-1,3-oxazol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 157478522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).