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

C16H27N3O2S — CID 95986483

IUPAC(3R)-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-/m0/s1
InChIKeyVJHJWHZMGUVKBD-AWEZNQCLSA-N
MW325.48 g/mol
LogP1.09
Rot. Bonds2

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

(3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 95986483) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID95986483
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(3R)-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-/m0/s1
InChIKeyVJHJWHZMGUVKBD-AWEZNQCLSA-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

N-cyclohexyl-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5157994
N-cyclohexyl-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 3522024
N-cyclohexyl-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5059021
3-(Piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797995
3-(4-Cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798088
3-(3-Methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797996
1-(5-Oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide
CID 71797998
2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide
CID 54493766
(4S,7S,10aS)-4-amino-7-(fluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
CID 121353435
3-(4-Acetylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798064
N-cycloheptyl-2-(2-ethylthiomorpholin-4-yl)propanamide
CID 72115335
4-(2-Methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
CID 18338608

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (CID 95986483) is (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for (3R)-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 (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is VJHJWHZMGUVKBD-AWEZNQCLSA-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-/m0/s1.
What are the key properties of (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
(3R)-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 (3R)-3-(4-cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 95986483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).