4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide

C27H31FN2OS — CID 44527321

IUPAC4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1
InChIInChI=1S/C27H31FN2OS/c1-19(2)21-12-10-20(11-13-21)16-30-14-6-5-7-23(17-30)29-27(31)26-15-22(18-32-26)24-8-3-4-9-25(24)28/h3-4,8-13,15,18-19,23H,5-7,14,16-17H2,1-2H3,(H,29,31)
InChIKeyORISIPVHXVWGBO-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.46
Rot. Bonds6

About 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide

4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide (PubChem CID 44527321) has the molecular formula C27H31FN2OS and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide
PubChem CID44527321
Molecular FormulaC27H31FN2OS
Molecular Weight450.62 g/mol
Exact Mass450.21
IUPAC Name4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1
InChIInChI=1S/C27H31FN2OS/c1-19(2)21-12-10-20(11-13-21)16-30-14-6-5-7-23(17-30)29-27(31)26-15-22(18-32-26)24-8-3-4-9-25(24)28/h3-4,8-13,15,18-19,23H,5-7,14,16-17H2,1-2H3,(H,29,31)
InChIKeyORISIPVHXVWGBO-UHFFFAOYSA-N
XLogP6.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527340
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536632
2-chloro-N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134802067
4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527275
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 45184928
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
5-acetyl-N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 42310633
3-amino-N-(1-benzylpiperidin-3-yl)-5-fluoro-4-methylbenzamide
CID 113239291
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134801576
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 56712984

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide (CID 44527321) is 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide is CC(C)c1ccc(CN2CCCCC(NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide?
The InChIKey is ORISIPVHXVWGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2OS/c1-19(2)21-12-10-20(11-13-21)16-30-14-6-5-7-23(17-30)29-27(31)26-15-22(18-32-26)24-8-3-4-9-25(24)28/h3-4,8-13,15,18-19,23H,5-7,14,16-17H2,1-2H3,(H,29,31).
What are the key properties of 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide?
4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide has a molecular weight of 450.62 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44527321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).