(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C16H23N5O2S — CID 96517929

IUPAC(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)Cc1nc(CS[C@H]2CCCN(c3cnn(C)c3)C2=O)no1
InChIInChI=1S/C16H23N5O2S/c1-11(2)7-15-18-14(19-23-15)10-24-13-5-4-6-21(16(13)22)12-8-17-20(3)9-12/h8-9,11,13H,4-7,10H2,1-3H3/t13-/m0/s1
InChIKeyNQKWKCRKOUUOND-ZDUSSCGKSA-N
MW349.46 g/mol
LogP2.43
Rot. Bonds6

About (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 96517929) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID96517929
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)Cc1nc(CS[C@H]2CCCN(c3cnn(C)c3)C2=O)no1
InChIInChI=1S/C16H23N5O2S/c1-11(2)7-15-18-14(19-23-15)10-24-13-5-4-6-21(16(13)22)12-8-17-20(3)9-12/h8-9,11,13H,4-7,10H2,1-3H3/t13-/m0/s1
InChIKeyNQKWKCRKOUUOND-ZDUSSCGKSA-N
XLogP2.43
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 96517929) is (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CC(C)Cc1nc(CS[C@H]2CCCN(c3cnn(C)c3)C2=O)no1.
What is the InChIKey of (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is NQKWKCRKOUUOND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11(2)7-15-18-14(19-23-15)10-24-13-5-4-6-21(16(13)22)12-8-17-20(3)9-12/h8-9,11,13H,4-7,10H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
(3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 349.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 96517929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).