3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

C16H27N3O2S — CID 71798088

IUPAC3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(C3CCCCC3)CC2)N1
InChIInChI=1S/C16H27N3O2S/c20-15-6-11-22-12-14(17-15)16(21)19-9-7-18(8-10-19)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,17,20)
InChIKeyVJHJWHZMGUVKBD-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.09
Rot. Bonds2

About 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71798088) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71798088
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCN(C3CCCCC3)CC2)N1
InChIInChI=1S/C16H27N3O2S/c20-15-6-11-22-12-14(17-15)16(21)19-9-7-18(8-10-19)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,17,20)
InChIKeyVJHJWHZMGUVKBD-UHFFFAOYSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (CID 71798088) is 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCN(C3CCCCC3)CC2)N1.
What is the InChIKey of 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is VJHJWHZMGUVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c20-15-6-11-22-12-14(17-15)16(21)19-9-7-18(8-10-19)13-4-2-1-3-5-13/h13-14H,1-12H2,(H,17,20).
What are the key properties of 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 325.48 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71798088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).