2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H28N2O2S — CID 1079410

IUPAC2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C23H28N2O2S/c26-20(16-25-14-8-1-2-9-15-25)24-23-21(18-12-6-7-13-19(18)28-23)22(27)17-10-4-3-5-11-17/h3-5,10-11H,1-2,6-9,12-16H2,(H,24,26)
InChIKeyUOLADZKUKLSGPG-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.67
Rot. Bonds5

About 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 1079410) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID1079410
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C23H28N2O2S/c26-20(16-25-14-8-1-2-9-15-25)24-23-21(18-12-6-7-13-19(18)28-23)22(27)17-10-4-3-5-11-17/h3-5,10-11H,1-2,6-9,12-16H2,(H,24,26)
InChIKeyUOLADZKUKLSGPG-UHFFFAOYSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 166199717
N-[3-(4-phenylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-2-piperidin-1-ylacetamide
CID 10322765
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
N-[3-(2-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
CID 1431957
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 1079410) is 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is O=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is UOLADZKUKLSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-20(16-25-14-8-1-2-9-15-25)24-23-21(18-12-6-7-13-19(18)28-23)22(27)17-10-4-3-5-11-17/h3-5,10-11H,1-2,6-9,12-16H2,(H,24,26).
What are the key properties of 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 396.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 1079410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).