N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride

C60H68ClN11O9S3 — CID 158697308

IUPACN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(N5CCCC5=O)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(N2CCCC2=O)s1.O=C1CCCN1c1cccs1.O=C=O
InChIInChI=1S/C28H33N5O4S.C23H25N5O2S.C8H9NOS.CO2.ClH/c1-27(2,3)37-26(36)31-14-12-28(17-31)15-18(16-28)33-20-8-5-4-7-19(20)29-25(33)30-24(35)21-10-11-23(38-21)32-13-6-9-22(32)34;29-19-6-3-11-27(19)20-8-7-18(31-20)21(30)26-22-25-16-4-1-2-5-17(16)28(22)15-12-23(13-15)9-10-24-14-23;10-7-3-1-5-9(7)8-4-2-6-11-8;2-1-3;/h4-5,7-8,10-11,18H,6,9,12-17H2,1-3H3,(H,29,30,35);1-2,4-5,7-8,15,24H,3,6,9-14H2,(H,25,26,30);2,4,6H,1,3,5H2;;1H
InChIKeyQUIRGFUSSFHFDI-UHFFFAOYSA-N
MW1218.93 g/mol
LogP10.94
Rot. Bonds9

About N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride

N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride (PubChem CID 158697308) has the molecular formula C60H68ClN11O9S3 and a molecular weight of 1218.93 g/mol. Its IUPAC name is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound NameN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride
PubChem CID158697308
Molecular FormulaC60H68ClN11O9S3
Molecular Weight1218.93 g/mol
Exact Mass1217.41
IUPAC NameN-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(N5CCCC5=O)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(N2CCCC2=O)s1.O=C1CCCN1c1cccs1.O=C=O
InChIInChI=1S/C28H33N5O4S.C23H25N5O2S.C8H9NOS.CO2.ClH/c1-27(2,3)37-26(36)31-14-12-28(17-31)15-18(16-28)33-20-8-5-4-7-19(20)29-25(33)30-24(35)21-10-11-23(38-21)32-13-6-9-22(32)34;29-19-6-3-11-27(19)20-8-7-18(31-20)21(30)26-22-25-16-4-1-2-5-17(16)28(22)15-12-23(13-15)9-10-24-14-23;10-7-3-1-5-9(7)8-4-2-6-11-8;2-1-3;/h4-5,7-8,10-11,18H,6,9,12-17H2,1-3H3,(H,29,30,35);1-2,4-5,7-8,15,24H,3,6,9-14H2,(H,25,26,30);2,4,6H,1,3,5H2;;1H
InChIKeyQUIRGFUSSFHFDI-UHFFFAOYSA-N
XLogP10.94
TPSA230.48 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.93
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide
CID 134277606
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
CID 134277636
5-(2-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277679
5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277762
5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277764
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277784
4-methyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277830
Tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277848
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;2,2-difluoro-2-thiophen-2-ylethanol;hydrochloride
CID 160019891
2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide
CID 134277600
Tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277605
tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277614

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride?
The IUPAC name of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride (CID 158697308) is N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(N5CCCC5=O)s4)nc4ccccc43)C2)C1.Cl.O=C(Nc1nc2ccccc2n1C1CC2(CCNC2)C1)c1ccc(N2CCCC2=O)s1.O=C1CCCN1c1cccs1.O=C=O.
What is the InChIKey of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride?
The InChIKey is QUIRGFUSSFHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S.C23H25N5O2S.C8H9NOS.CO2.ClH/c1-27(2,3)37-26(36)31-14-12-28(17-31)15-18(16-28)33-20-8-5-4-7-19(20)29-25(33)30-24(35)21-10-11-23(38-21)32-13-6-9-22(32)34;29-19-6-3-11-27(19)20-8-7-18(31-20)21(30)26-22-25-16-4-1-2-5-17(16)28(22)15-12-23(13-15)9-10-24-14-23;10-7-3-1-5-9(7)8-4-2-6-11-8;2-1-3;/h4-5,7-8,10-11,18H,6,9,12-17H2,1-3H3,(H,29,30,35);1-2,4-5,7-8,15,24H,3,6,9-14H2,(H,25,26,30);2,4,6H,1,3,5H2;;1H.
What are the key properties of N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride?
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride has a molecular weight of 1218.93 g/mol, XLogP of 10.94, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopyrrolidin-1-yl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(2-oxopyrrolidin-1-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;1-thiophen-2-ylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 158697308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).