N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H27F3N2O3S — CID 44536632

IUPACN-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCCC(NC(=O)c3cc4ccccc4s3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2OS.C2HF3O2/c1-17-9-11-18(12-10-17)15-25-13-5-4-7-20(16-25)24-23(26)22-14-19-6-2-3-8-21(19)27-22;3-2(4,5)1(6)7/h2-3,6,8-12,14,20H,4-5,7,13,15-16H2,1H3,(H,24,26);(H,6,7)
InChIKeyCIQLASGDFHWWHC-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.63
Rot. Bonds4

About N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536632) has the molecular formula C25H27F3N2O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536632
Molecular FormulaC25H27F3N2O3S
Molecular Weight492.56 g/mol
Exact Mass492.17
IUPAC NameN-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCCC(NC(=O)c3cc4ccccc4s3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2OS.C2HF3O2/c1-17-9-11-18(12-10-17)15-25-13-5-4-7-20(16-25)24-23(26)22-14-19-6-2-3-8-21(19)27-22;3-2(4,5)1(6)7/h2-3,6,8-12,14,20H,4-5,7,13,15-16H2,1H3,(H,24,26);(H,6,7)
InChIKeyCIQLASGDFHWWHC-UHFFFAOYSA-N
XLogP5.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134801576
N-(1-benzylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 75874280
2-chloro-N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134802067
N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536838
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-(1-benzylpiperidin-3-yl)-2-methylquinoline-3-carboxamide
CID 86981138
N-(1-benzylpiperidin-3-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 141457665
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
4-(2-fluorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]azepan-3-yl]thiophene-2-carboxamide
CID 44527321
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536632) is N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCCC(NC(=O)c3cc4ccccc4s3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CIQLASGDFHWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS.C2HF3O2/c1-17-9-11-18(12-10-17)15-25-13-5-4-7-20(16-25)24-23(26)22-14-19-6-2-3-8-21(19)27-22;3-2(4,5)1(6)7/h2-3,6,8-12,14,20H,4-5,7,13,15-16H2,1H3,(H,24,26);(H,6,7).
What are the key properties of N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).