(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide

C25H31N5O4S — CID 92731324

IUPAC(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(N(C)C)cc4)C3)c2)no1
InChIInChI=1S/C25H31N5O4S/c1-17-7-10-20(24-27-18(2)34-28-24)14-23(17)35(32,33)30-13-5-6-21(16-30)25(31)26-15-19-8-11-22(12-9-19)29(3)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,31)/t21-/m1/s1
InChIKeyZZXYSJMPJCHGQB-OAQYLSRUSA-N
MW497.62 g/mol
LogP3.14
Rot. Bonds7

About (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide

(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 92731324) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID92731324
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(N(C)C)cc4)C3)c2)no1
InChIInChI=1S/C25H31N5O4S/c1-17-7-10-20(24-27-18(2)34-28-24)14-23(17)35(32,33)30-13-5-6-21(16-30)25(31)26-15-19-8-11-22(12-9-19)29(3)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,31)/t21-/m1/s1
InChIKeyZZXYSJMPJCHGQB-OAQYLSRUSA-N
XLogP3.14
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92731232
N-[(3-methoxyphenyl)methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366103
(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731305
(3R)-N-[(2-methoxyphenyl)methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92502551
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92746157
(3R)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-phenylpiperidine-3-carboxamide
CID 92726855
N-(2,3-dimethylphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366092
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731247
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 50808353
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 46366026
N-(2-ethoxyphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366107
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053586

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 92731324) is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide is Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(N(C)C)cc4)C3)c2)no1.
What is the InChIKey of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is ZZXYSJMPJCHGQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17-7-10-20(24-27-18(2)34-28-24)14-23(17)35(32,33)30-13-5-6-21(16-30)25(31)26-15-19-8-11-22(12-9-19)29(3)4/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,31)/t21-/m1/s1.
What are the key properties of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92731324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).