4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one

C16H24N2OS — CID 24761287

IUPAC4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyDIOITLFDVKVQJS-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.72
Rot. Bonds6

About 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one

4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one (PubChem CID 24761287) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
PubChem CID24761287
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyDIOITLFDVKVQJS-UHFFFAOYSA-N
XLogP2.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6467918
CID 6467918
CID 16060962
CID 16060962
CID 16060969
CID 16060969
CID 16060990
CID 16060990
CID 16061002
CID 16061002
CID 24761228
CID 24761228
CID 24761286
CID 24761286
CID 24761289
CID 24761289
CID 24761332
CID 24761332
CID 6468301
CID 6468301
CID 215578
CID 215578
CID 215580
CID 215580

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one (CID 24761287) is 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The InChIKey is DIOITLFDVKVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one has a molecular weight of 292.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).