1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide

C30H32N4O2S — CID 43929982

IUPAC1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CSc5ccccc5)cc4C)C3)n2)c1
InChIInChI=1S/C30H32N4O2S/c1-21-8-6-9-24(16-21)29-32-28(36-33-29)19-34-15-7-10-25(18-34)30(35)31-27-14-13-23(17-22(27)2)20-37-26-11-4-3-5-12-26/h3-6,8-9,11-14,16-17,25H,7,10,15,18-20H2,1-2H3,(H,31,35)
InChIKeyYZRBDHXWWQZSSN-UHFFFAOYSA-N
MW512.68 g/mol
LogP6.50
Rot. Bonds8

About 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 43929982) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID43929982
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESCc1cccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CSc5ccccc5)cc4C)C3)n2)c1
InChIInChI=1S/C30H32N4O2S/c1-21-8-6-9-24(16-21)29-32-28(36-33-29)19-34-15-7-10-25(18-34)30(35)31-27-14-13-23(17-22(27)2)20-37-26-11-4-3-5-12-26/h3-6,8-9,11-14,16-17,25H,7,10,15,18-20H2,1-2H3,(H,31,35)
InChIKeyYZRBDHXWWQZSSN-UHFFFAOYSA-N
XLogP6.50
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 43930153
N-(3-chloro-2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929959
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 43930067
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
N-(4-acetamidophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930027
ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43929913
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929942
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029
N-(4-bromo-3-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929970
N-(3,4-dichlorophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930051
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930586

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (CID 43929982) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is Cc1cccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CSc5ccccc5)cc4C)C3)n2)c1.
What is the InChIKey of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is YZRBDHXWWQZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-21-8-6-9-24(16-21)29-32-28(36-33-29)19-34-15-7-10-25(18-34)30(35)31-27-14-13-23(17-22(27)2)20-37-26-11-4-3-5-12-26/h3-6,8-9,11-14,16-17,25H,7,10,15,18-20H2,1-2H3,(H,31,35).
What are the key properties of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43929982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).