(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

C16H21N3O3S — CID 95986494

IUPAC(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCN(c3ccccc3O)CC2)N1
InChIInChI=1S/C16H21N3O3S/c20-14-4-2-1-3-13(14)18-6-8-19(9-7-18)16(22)12-11-23-10-5-15(21)17-12/h1-4,12,20H,5-11H2,(H,17,21)/t12-/m1/s1
InChIKeyADWAIHHRIRIFIB-GFCCVEGCSA-N
MW335.43 g/mol
LogP0.66
Rot. Bonds2

About (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one

(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (PubChem CID 95986494) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
PubChem CID95986494
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCN(c3ccccc3O)CC2)N1
InChIInChI=1S/C16H21N3O3S/c20-14-4-2-1-3-13(14)18-6-8-19(9-7-18)16(22)12-11-23-10-5-15(21)17-12/h1-4,12,20H,5-11H2,(H,17,21)/t12-/m1/s1
InChIKeyADWAIHHRIRIFIB-GFCCVEGCSA-N
XLogP0.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-(2-hydroxyphenyl)piperazine-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

Related Compounds

3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986299
3-(4-benzhydrylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798002
(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986453
[4-(2-hydroxyphenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 60715693
[4-(2-hydroxyphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 60937633
(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986484
ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
CID 71798003
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695493
[4-(2-hydroxyphenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81126192

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The IUPAC name of (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one (CID 95986494) is (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one.
What is the SMILES notation for (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The canonical SMILES for (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is O=C1CCSC[C@H](C(=O)N2CCN(c3ccccc3O)CC2)N1.
What is the InChIKey of (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
The InChIKey is ADWAIHHRIRIFIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-14-4-2-1-3-13(14)18-6-8-19(9-7-18)16(22)12-11-23-10-5-15(21)17-12/h1-4,12,20H,5-11H2,(H,17,21)/t12-/m1/s1.
What are the key properties of (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one?
(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one has a molecular weight of 335.43 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 95986494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).