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]-2-propan-2-yl-1,3-thiazole-5-carboxamide

C31H42N6O2S — CID 134277588

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(C(C)C)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C31H42N6O2S/c1-8-26(38)36-12-11-31(18-36)14-22(15-31)37-24-10-9-21(16-32-20(4)30(5,6)7)13-23(24)34-29(37)35-27(39)25-17-33-28(40-25)19(2)3/h8-10,13,17,19-20,22,32H,1,11-12,14-16,18H2,2-7H3,(H,34,35,39)/t20-,22?,31?/m0/s1
InChIKeyDAXOKBQPWOTXRO-MPSYNJGHSA-N
MW562.78 g/mol
LogP6.13
Rot. Bonds8

About 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide

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]-2-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 134277588) has the molecular formula C31H42N6O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-2-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID134277588
Molecular FormulaC31H42N6O2S
Molecular Weight562.78 g/mol
Exact Mass562.31
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(C(C)C)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C31H42N6O2S/c1-8-26(38)36-12-11-31(18-36)14-22(15-31)37-24-10-9-21(16-32-20(4)30(5,6)7)13-23(24)34-29(37)35-27(39)25-17-33-28(40-25)19(2)3/h8-10,13,17,19-20,22,32H,1,11-12,14-16,18H2,2-7H3,(H,34,35,39)/t20-,22?,31?/m0/s1
InChIKeyDAXOKBQPWOTXRO-MPSYNJGHSA-N
XLogP6.13
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide (CID 134277588) is 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(C(C)C)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is DAXOKBQPWOTXRO-MPSYNJGHSA-N. The full InChI is InChI=1S/C31H42N6O2S/c1-8-26(38)36-12-11-31(18-36)14-22(15-31)37-24-10-9-21(16-32-20(4)30(5,6)7)13-23(24)34-29(37)35-27(39)25-17-33-28(40-25)19(2)3/h8-10,13,17,19-20,22,32H,1,11-12,14-16,18H2,2-7H3,(H,34,35,39)/t20-,22?,31?/m0/s1.
What are the key properties of 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide?
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]-2-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134277588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).