1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone

C19H20N2O3S — CID 137337558

IUPAC1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C19H20N2O3S/c1-14(22)15-4-2-5-16(12-15)18(23)20-7-3-8-21(10-9-20)19(24)17-6-11-25-13-17/h2,4-6,11-13H,3,7-10H2,1H3
InChIKeyIKTGXAJCQDCUJB-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.94
Rot. Bonds3

About 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone

1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone (PubChem CID 137337558) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
PubChem CID137337558
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C19H20N2O3S/c1-14(22)15-4-2-5-16(12-15)18(23)20-7-3-8-21(10-9-20)19(24)17-6-11-25-13-17/h2,4-6,11-13H,3,7-10H2,1H3
InChIKeyIKTGXAJCQDCUJB-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(azetidine-1-carbonyl)phenyl]ethanone
CID 146014974
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
N-(3-carbamoylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 87035062
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
CID 60521453
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone (CID 137337558) is 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)c1.
What is the InChIKey of 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone?
The InChIKey is IKTGXAJCQDCUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14(22)15-4-2-5-16(12-15)18(23)20-7-3-8-21(10-9-20)19(24)17-6-11-25-13-17/h2,4-6,11-13H,3,7-10H2,1H3.
What are the key properties of 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone?
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 137337558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).