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

C23H23ClN4O6S — CID 92746157

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c2)no1
InChIInChI=1S/C23H23ClN4O6S/c1-14-26-22(27-34-14)16-5-6-18(24)21(10-16)35(30,31)28-8-2-3-17(12-28)23(29)25-11-15-4-7-19-20(9-15)33-13-32-19/h4-7,9-10,17H,2-3,8,11-13H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyQPZGJRGBQGCCMF-QGZVFWFLSA-N
MW518.98 g/mol
LogP3.14
Rot. Bonds6

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 92746157) has the molecular formula C23H23ClN4O6S and a molecular weight of 518.98 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID92746157
Molecular FormulaC23H23ClN4O6S
Molecular Weight518.98 g/mol
Exact Mass518.10
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c2)no1
InChIInChI=1S/C23H23ClN4O6S/c1-14-26-22(27-34-14)16-5-6-18(24)21(10-16)35(30,31)28-8-2-3-17(12-28)23(29)25-11-15-4-7-19-20(9-15)33-13-32-19/h4-7,9-10,17H,2-3,8,11-13H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyQPZGJRGBQGCCMF-QGZVFWFLSA-N
XLogP3.14
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 93075597
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731247
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-cyclopentylpiperidine-3-carboxamide
CID 92731225
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92731324
(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92731250
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 92731259
N-[(3-methoxyphenyl)methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 46366103
1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 46366060
(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92746169
(3R)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 92726835
(3S)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 92726834

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide is Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c2)no1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is QPZGJRGBQGCCMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23ClN4O6S/c1-14-26-22(27-34-14)16-5-6-18(24)21(10-16)35(30,31)28-8-2-3-17(12-28)23(29)25-11-15-4-7-19-20(9-15)33-13-32-19/h4-7,9-10,17H,2-3,8,11-13H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92746157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).