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-methyl-1,3-thiazole-5-carboxamide

C29H38N6O2S — CID 134277584

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-methyl-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(C)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C29H38N6O2S/c1-7-25(36)34-11-10-29(17-34)13-21(14-29)35-23-9-8-20(15-30-18(2)28(4,5)6)12-22(23)32-27(35)33-26(37)24-16-31-19(3)38-24/h7-9,12,16,18,21,30H,1,10-11,13-15,17H2,2-6H3,(H,32,33,37)/t18-,21?,29?/m0/s1
InChIKeyWLIPXINLXDDYNF-YRXTZCCKSA-N
MW534.73 g/mol
LogP5.32
Rot. Bonds7

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-methyl-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-methyl-1,3-thiazole-5-carboxamide (PubChem CID 134277584) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 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-methyl-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-methyl-1,3-thiazole-5-carboxamide
PubChem CID134277584
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
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-methyl-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(C)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C29H38N6O2S/c1-7-25(36)34-11-10-29(17-34)13-21(14-29)35-23-9-8-20(15-30-18(2)28(4,5)6)12-22(23)32-27(35)33-26(37)24-16-31-19(3)38-24/h7-9,12,16,18,21,30H,1,10-11,13-15,17H2,2-6H3,(H,32,33,37)/t18-,21?,29?/m0/s1
InChIKeyWLIPXINLXDDYNF-YRXTZCCKSA-N
XLogP5.32
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.32
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-methyl-1,3-thiazole-5-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
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]-1,3-thiazole-5-carboxamide
CID 134277685
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]-1,2-thiazole-5-carboxamide
CID 134277767
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-5-carboxamide
CID 25190513
YM-202074
CID 10409562
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
N-(5-Cyclobutyl-thiazol-2-yl)-2-(5,6-dimethyl-benzoimidazol-1-yl)-acetamide
CID 10291035
N-cyclohexyl-7-[[2-methoxyethyl(methyl)amino]methyl]-N-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide
CID 18003010
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
CID 122505993
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CID 44530702

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-methyl-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-methyl-1,3-thiazole-5-carboxamide (CID 134277584) 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-methyl-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-methyl-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-methyl-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cnc(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-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WLIPXINLXDDYNF-YRXTZCCKSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-7-25(36)34-11-10-29(17-34)13-21(14-29)35-23-9-8-20(15-30-18(2)28(4,5)6)12-22(23)32-27(35)33-26(37)24-16-31-19(3)38-24/h7-9,12,16,18,21,30H,1,10-11,13-15,17H2,2-6H3,(H,32,33,37)/t18-,21?,29?/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-methyl-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-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 5.32, 7 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-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).