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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C115H132N18O8S2 — CID 158443601

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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/2C32H41N5O2.C28H26N4O2S.C23H24N4O2S/c2*1-7-28(38)36-14-13-32(20-36)17-25(18-32)37-27-12-11-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-10-8-9-21(2)15-24;1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19;1-3-20(28)26-11-10-23(14-26)12-16(13-23)27-18-7-5-4-6-17(18)24-22(27)25-21(29)19-9-8-15(2)30-19/h2*7-12,15-16,22,25,33H,1,13-14,17-20H2,2-6H3,(H,34,35,39);2-13,20H,1,14-18H2,(H,29,30,34);3-9,16H,1,10-14H2,2H3,(H,24,25,29)/t2*22-,25?,32?;;/m00../s1
InChIKeyHDCQCXSEIQNWBJ-GQOXEROGSA-N
MW1958.57 g/mol
LogP21.88
Rot. Bonds23

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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 158443601) has the molecular formula C115H132N18O8S2 and a molecular weight of 1958.57 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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID158443601
Molecular FormulaC115H132N18O8S2
Molecular Weight1958.57 g/mol
Exact Mass1956.99
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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/2C32H41N5O2.C28H26N4O2S.C23H24N4O2S/c2*1-7-28(38)36-14-13-32(20-36)17-25(18-32)37-27-12-11-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-10-8-9-21(2)15-24;1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19;1-3-20(28)26-11-10-23(14-26)12-16(13-23)27-18-7-5-4-6-17(18)24-22(27)25-21(29)19-9-8-15(2)30-19/h2*7-12,15-16,22,25,33H,1,13-14,17-20H2,2-6H3,(H,34,35,39);2-13,20H,1,14-18H2,(H,29,30,34);3-9,16H,1,10-14H2,2H3,(H,24,25,29)/t2*22-,25?,32?;;/m00../s1
InChIKeyHDCQCXSEIQNWBJ-GQOXEROGSA-N
XLogP21.88
TPSA292.98 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001958.57
LogP ≤ 521.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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

Prn-694
CID 90044055
5-(difluoromethyl)-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]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277749
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-ethynylthiophene-2-carboxamide
CID 134277763
5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277858
5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277697
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1-prop-2-enoylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 73330967
(E)-N-(1-(((R)-1-Acryloylpyrrolidin-2-yl)methyl)-5-((((S)-3,3-dimethylbutan-2-yl)amino)methyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(difluoromethyl)thiophene-2
CID 90044057
[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 118290611
C28H35F2N5O2S
CID 137521307
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287296
N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 142287346

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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 158443601) 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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(C)c4)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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is HDCQCXSEIQNWBJ-GQOXEROGSA-N. The full InChI is InChI=1S/2C32H41N5O2.C28H26N4O2S.C23H24N4O2S/c2*1-7-28(38)36-14-13-32(20-36)17-25(18-32)37-27-12-11-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-10-8-9-21(2)15-24;1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19;1-3-20(28)26-11-10-23(14-26)12-16(13-23)27-18-7-5-4-6-17(18)24-22(27)25-21(29)19-9-8-15(2)30-19/h2*7-12,15-16,22,25,33H,1,13-14,17-20H2,2-6H3,(H,34,35,39);2-13,20H,1,14-18H2,(H,29,30,34);3-9,16H,1,10-14H2,2H3,(H,24,25,29)/t2*22-,25?,32?;;/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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1958.57 g/mol, XLogP of 21.88, 23 rotatable bonds, 6 hydrogen bond donors, and 20 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]-3-methylbenzamide);5-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 158443601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).