[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C18H19ClN2O3S — CID 108546186

IUPAC[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H19ClN2O3S/c1-24-15-6-5-13(19)12-14(15)17(22)20-7-3-8-21(10-9-20)18(23)16-4-2-11-25-16/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyYKTRVZWVHMXZAM-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.40
Rot. Bonds3

About [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 108546186) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID108546186
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H19ClN2O3S/c1-24-15-6-5-13(19)12-14(15)17(22)20-7-3-8-21(10-9-20)18(23)16-4-2-11-25-16/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyYKTRVZWVHMXZAM-UHFFFAOYSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-(5-ethyl-2-methoxybenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801953
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 108546186) is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YKTRVZWVHMXZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-24-15-6-5-13(19)12-14(15)17(22)20-7-3-8-21(10-9-20)18(23)16-4-2-11-25-16/h2,4-6,11-12H,3,7-10H2,1H3.
What are the key properties of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 378.88 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 108546186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).