(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one

C11H18N2O2S — CID 95986299

IUPAC(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCCCC2)N1
InChIInChI=1S/C11H18N2O2S/c14-10-4-7-16-8-9(12-10)11(15)13-5-2-1-3-6-13/h9H,1-8H2,(H,12,14)/t9-/m1/s1
InChIKeyZUYTZGMPCIINOP-SECBINFHSA-N
MW242.34 g/mol
LogP0.62
Rot. Bonds1

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

(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 95986299) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID95986299
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](C(=O)N2CCCCC2)N1
InChIInChI=1S/C11H18N2O2S/c14-10-4-7-16-8-9(12-10)11(15)13-5-2-1-3-6-13/h9H,1-8H2,(H,12,14)/t9-/m1/s1
InChIKeyZUYTZGMPCIINOP-SECBINFHSA-N
XLogP0.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3S)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986494
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
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
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
azepan-1-yl(thian-4-yl)methanone
CID 110856329
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816422
6-(thiomorpholine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 82916460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one (CID 95986299) is (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSC[C@H](C(=O)N2CCCCC2)N1.
What is the InChIKey of (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is ZUYTZGMPCIINOP-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N2O2S/c14-10-4-7-16-8-9(12-10)11(15)13-5-2-1-3-6-13/h9H,1-8H2,(H,12,14)/t9-/m1/s1.
What are the key properties of (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one?
(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 242.34 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 95986299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).