2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C19H27N3O2S — CID 78858899

IUPAC2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O2S/c1-25-17-7-5-16(6-8-17)19(24)22-12-4-9-20(13-14-22)15-18(23)21-10-2-3-11-21/h5-8H,2-4,9-15H2,1H3
InChIKeyBZPUTBCHRUOYKK-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858899) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858899
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O2S/c1-25-17-7-5-16(6-8-17)19(24)22-12-4-9-20(13-14-22)15-18(23)21-10-2-3-11-21/h5-8H,2-4,9-15H2,1H3
InChIKeyBZPUTBCHRUOYKK-UHFFFAOYSA-N
XLogP2.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156848
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858899) is 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is CSc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BZPUTBCHRUOYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-25-17-7-5-16(6-8-17)19(24)22-12-4-9-20(13-14-22)15-18(23)21-10-2-3-11-21/h5-8H,2-4,9-15H2,1H3.
What are the key properties of 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 361.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).