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

C16H27N3O2S — CID 95986484

IUPAC(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](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)/t14-/m1/s1
InChIKeyVJHJWHZMGUVKBD-CQSZACIVSA-N
MW325.48 g/mol
LogP1.09
Rot. Bonds2

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

(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 95986484) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID95986484
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSC[C@H](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)/t14-/m1/s1
InChIKeyVJHJWHZMGUVKBD-CQSZACIVSA-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

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Related Compounds

(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986299
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
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
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
(5R)-5-[4-(azetidin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 114039581
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 136515729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (CID 95986484) is (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is O=C1CCSC[C@H](C(=O)N2CCN(C3CCCCC3)CC2)N1.
What is the InChIKey of (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is VJHJWHZMGUVKBD-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
(3S)-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 (3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 95986484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).