(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

C22H24N4O2S — CID 7396645

IUPAC(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC[C@@H](c3nc(-c4cccc(C)c4)no3)C2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15-5-3-6-16(13-15)20-24-21(28-25-20)17-7-4-12-26(14-17)22(27)23-18-8-10-19(29-2)11-9-18/h3,5-6,8-11,13,17H,4,7,12,14H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyPBRLTWSKDWJDBV-QGZVFWFLSA-N
MW408.53 g/mol
LogP5.18
Rot. Bonds4

About (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 7396645) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID7396645
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC[C@@H](c3nc(-c4cccc(C)c4)no3)C2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15-5-3-6-16(13-15)20-24-21(28-25-20)17-7-4-12-26(14-17)22(27)23-18-8-10-19(29-2)11-9-18/h3,5-6,8-11,13,17H,4,7,12,14H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyPBRLTWSKDWJDBV-QGZVFWFLSA-N
XLogP5.18
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7356807
(3R)-N-(3-ethylphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7297536
N-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760777
N-(2,4-dichlorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4011005
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 42760859
(3R)-N-(4-chlorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456069
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
(3R)-N-(3,4-difluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7347891
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
(3-chlorophenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3912451
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280
N-(3-fluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3226032

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (CID 7396645) is (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC[C@@H](c3nc(-c4cccc(C)c4)no3)C2)cc1.
What is the InChIKey of (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is PBRLTWSKDWJDBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-5-3-6-16(13-15)20-24-21(28-25-20)17-7-4-12-26(14-17)22(27)23-18-8-10-19(29-2)11-9-18/h3,5-6,8-11,13,17H,4,7,12,14H2,1-2H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 7396645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).