N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide

C28H28FNO3S — CID 170385055

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(F)cc(-c2ccc(Cc3ccsc3C(=O)NC3CC4(C3)CC(C(C)=O)C4)cc2)c1
InChIInChI=1S/C28H28FNO3S/c1-17(31)22-13-28(14-22)15-24(16-28)30-27(32)26-20(7-8-34-26)9-18-3-5-19(6-4-18)21-10-23(29)12-25(11-21)33-2/h3-8,10-12,22,24H,9,13-16H2,1-2H3,(H,30,32)
InChIKeyFTEGDDYHGDOZGC-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.03
Rot. Bonds7

About N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 170385055) has the molecular formula C28H28FNO3S and a molecular weight of 477.60 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID170385055
Molecular FormulaC28H28FNO3S
Molecular Weight477.60 g/mol
Exact Mass477.18
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(F)cc(-c2ccc(Cc3ccsc3C(=O)NC3CC4(C3)CC(C(C)=O)C4)cc2)c1
InChIInChI=1S/C28H28FNO3S/c1-17(31)22-13-28(14-22)15-24(16-28)30-27(32)26-20(7-8-34-26)9-18-3-5-19(6-4-18)21-10-23(29)12-25(11-21)33-2/h3-8,10-12,22,24H,9,13-16H2,1-2H3,(H,30,32)
InChIKeyFTEGDDYHGDOZGC-UHFFFAOYSA-N
XLogP6.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385153
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
methyl 4-[[3-[(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 170388708
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385051
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385052
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
[4-(3-fluoro-5-methoxyphenyl)phenyl]methanol
CID 170385205
2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
CID 170385029

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide (CID 170385055) is N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide is COc1cc(F)cc(-c2ccc(Cc3ccsc3C(=O)NC3CC4(C3)CC(C(C)=O)C4)cc2)c1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FTEGDDYHGDOZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3S/c1-17(31)22-13-28(14-22)15-24(16-28)30-27(32)26-20(7-8-34-26)9-18-3-5-19(6-4-18)21-10-23(29)12-25(11-21)33-2/h3-8,10-12,22,24H,9,13-16H2,1-2H3,(H,30,32).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 170385055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).