N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C24H29N3O3S — CID 24625728

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)c1
InChIInChI=1S/C24H29N3O3S/c1-27-11-10-25-23(27)22(17-12-18(29-2)15-19(13-17)30-3)26-24(28)21-14-16-8-6-4-5-7-9-20(16)31-21/h10-15,22H,4-9H2,1-3H3,(H,26,28)
InChIKeyXAIIRGYARDGSPS-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.68
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 24625728) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID24625728
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)c1
InChIInChI=1S/C24H29N3O3S/c1-27-11-10-25-23(27)22(17-12-18(29-2)15-19(13-17)30-3)26-24(28)21-14-16-8-6-4-5-7-9-20(16)31-21/h10-15,22H,4-9H2,1-3H3,(H,26,28)
InChIKeyXAIIRGYARDGSPS-UHFFFAOYSA-N
XLogP4.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625813
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 86912462
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 46533259
(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25325245
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47015013
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 51273479
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 51273477
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25405936
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 55456982

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 24625728) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is COc1cc(OC)cc(C(NC(=O)c2cc3c(s2)CCCCCC3)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is XAIIRGYARDGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-27-11-10-25-23(27)22(17-12-18(29-2)15-19(13-17)30-3)26-24(28)21-14-16-8-6-4-5-7-9-20(16)31-21/h10-15,22H,4-9H2,1-3H3,(H,26,28).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24625728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).