(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C17H28N4OS — CID 99828112

IUPAC(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCS[C@@H]1CCCC[C@@H]1N[C@@H]1CCCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C17H28N4OS/c1-3-23-16-9-5-4-7-14(16)19-15-8-6-10-21(17(15)22)13-11-18-20(2)12-13/h11-12,14-16,19H,3-10H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyZBQUWXVVDYQYBW-ARFHVFGLSA-N
MW336.51 g/mol
LogP2.57
Rot. Bonds5

About (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one

(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 99828112) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID99828112
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCS[C@@H]1CCCC[C@@H]1N[C@@H]1CCCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C17H28N4OS/c1-3-23-16-9-5-4-7-14(16)19-15-8-6-10-21(17(15)22)13-11-18-20(2)12-13/h11-12,14-16,19H,3-10H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyZBQUWXVVDYQYBW-ARFHVFGLSA-N
XLogP2.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 99828112) is (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CCS[C@@H]1CCCC[C@@H]1N[C@@H]1CCCN(c2cnn(C)c2)C1=O.
What is the InChIKey of (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is ZBQUWXVVDYQYBW-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-3-23-16-9-5-4-7-14(16)19-15-8-6-10-21(17(15)22)13-11-18-20(2)12-13/h11-12,14-16,19H,3-10H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
(3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 336.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S,2R)-2-ethylsulfanylcyclohexyl]amino]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 99828112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).