N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C23H27N3O2S — CID 24625813

IUPACN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)cc1
InChIInChI=1S/C23H27N3O2S/c1-26-14-13-24-22(26)21(16-9-11-18(28-2)12-10-16)25-23(27)20-15-17-7-5-3-4-6-8-19(17)29-20/h9-15,21H,3-8H2,1-2H3,(H,25,27)
InChIKeyPYJYPTRNPUZPBQ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.67
Rot. Bonds5

About N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 24625813) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID24625813
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)cc1
InChIInChI=1S/C23H27N3O2S/c1-26-14-13-24-22(26)21(16-9-11-18(28-2)12-10-16)25-23(27)20-15-17-7-5-3-4-6-8-19(17)29-20/h9-15,21H,3-8H2,1-2H3,(H,25,27)
InChIKeyPYJYPTRNPUZPBQ-UHFFFAOYSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625728
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 46533259
5-ethyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 25389100
(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25325245
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505
N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 25389534
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 86912462
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 46451083
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 24625813) is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is COc1ccc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is PYJYPTRNPUZPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-26-14-13-24-22(26)21(16-9-11-18(28-2)12-10-16)25-23(27)20-15-17-7-5-3-4-6-8-19(17)29-20/h9-15,21H,3-8H2,1-2H3,(H,25,27).
What are the key properties of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24625813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).