2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C19H22N2O3S — CID 110798155

IUPAC2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H22N2O3S/c1-24-16-6-2-5-15(13-16)14-18(22)20-8-4-9-21(11-10-20)19(23)17-7-3-12-25-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeyMNHUMLVGGURQEI-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.67
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110798155) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110798155
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H22N2O3S/c1-24-16-6-2-5-15(13-16)14-18(22)20-8-4-9-21(11-10-20)19(23)17-7-3-12-25-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeyMNHUMLVGGURQEI-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 38125181
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110798155) is 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is COc1cccc(CC(=O)N2CCCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MNHUMLVGGURQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-16-6-2-5-15(13-16)14-18(22)20-8-4-9-21(11-10-20)19(23)17-7-3-12-25-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 358.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110798155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).