4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid

C18H20N2O3S — CID 166289673

IUPAC4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CC(=O)N2CCCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C18H20N2O3S/c21-17(12-14-11-16(18(22)23)24-13-14)20-8-4-7-19(9-10-20)15-5-2-1-3-6-15/h1-3,5-6,11,13H,4,7-10,12H2,(H,22,23)
InChIKeyGYKLPWLEOTVVIR-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.73
Rot. Bonds4

About 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid

4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid (PubChem CID 166289673) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
PubChem CID166289673
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CC(=O)N2CCCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C18H20N2O3S/c21-17(12-14-11-16(18(22)23)24-13-14)20-8-4-7-19(9-10-20)15-5-2-1-3-6-15/h1-3,5-6,11,13H,4,7-10,12H2,(H,22,23)
InChIKeyGYKLPWLEOTVVIR-UHFFFAOYSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(5-acetylthiophen-3-yl)-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]ethanone
CID 70735508
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 87030114
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid (CID 166289673) is 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid is O=C(O)c1cc(CC(=O)N2CCCN(c3ccccc3)CC2)cs1.
What is the InChIKey of 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid?
The InChIKey is GYKLPWLEOTVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(12-14-11-16(18(22)23)24-13-14)20-8-4-7-19(9-10-20)15-5-2-1-3-6-15/h1-3,5-6,11,13H,4,7-10,12H2,(H,22,23).
What are the key properties of 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid?
4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).