4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one

C12H22N2OS2 — CID 56717766

IUPAC4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one
SMILESCCCN1CC(NC2CSCCSC2)CC1=O
InChIInChI=1S/C12H22N2OS2/c1-2-3-14-7-10(6-12(14)15)13-11-8-16-4-5-17-9-11/h10-11,13H,2-9H2,1H3
InChIKeyDVCPCDCEULHHJP-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.44
Rot. Bonds4

About 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one

4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one (PubChem CID 56717766) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one
PubChem CID56717766
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one
SMILESCCCN1CC(NC2CSCCSC2)CC1=O
InChIInChI=1S/C12H22N2OS2/c1-2-3-14-7-10(6-12(14)15)13-11-8-16-4-5-17-9-11/h10-11,13H,2-9H2,1H3
InChIKeyDVCPCDCEULHHJP-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one?
The IUPAC name of 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one (CID 56717766) is 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one.
What is the SMILES notation for 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one?
The canonical SMILES for 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one is CCCN1CC(NC2CSCCSC2)CC1=O.
What is the InChIKey of 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one?
The InChIKey is DVCPCDCEULHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-2-3-14-7-10(6-12(14)15)13-11-8-16-4-5-17-9-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one?
4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one has a molecular weight of 274.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dithiepan-6-ylamino)-1-propylpyrrolidin-2-one is sourced from PubChem (CID 56717766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).