1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C20H27N3O3S — CID 108546353

IUPAC1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CC1=O
InChIInChI=1S/C20H27N3O3S/c1-14(2)23-13-15(12-18(23)24)19(25)21-8-5-9-22(11-10-21)20(26)16-6-3-4-7-17(16)27/h3-4,6-7,14-15,27H,5,8-13H2,1-2H3
InChIKeyFIVJPDLHEMCVTK-UHFFFAOYSA-N
MW389.52 g/mol
LogP1.91
Rot. Bonds3

About 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546353) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546353
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CC1=O
InChIInChI=1S/C20H27N3O3S/c1-14(2)23-13-15(12-18(23)24)19(25)21-8-5-9-22(11-10-21)20(26)16-6-3-4-7-17(16)27/h3-4,6-7,14-15,27H,5,8-13H2,1-2H3
InChIKeyFIVJPDLHEMCVTK-UHFFFAOYSA-N
XLogP1.91
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535383
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044
4-[4-(2,5-dichlorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108535541
4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 108544985
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217
4-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346182
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546353) is 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CC(C)N1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CC1=O.
What is the InChIKey of 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is FIVJPDLHEMCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(2)23-13-15(12-18(23)24)19(25)21-8-5-9-22(11-10-21)20(26)16-6-3-4-7-17(16)27/h3-4,6-7,14-15,27H,5,8-13H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 389.52 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).