(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

C22H30N4O4S — CID 94243888

IUPAC(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c(C)c1
InChIInChI=1S/C22H30N4O4S/c1-15-8-9-19(16(2)13-15)23-22(27)18-7-6-11-26(14-18)31(28,29)21-17(3)24-30-20(21)10-12-25(4)5/h8-10,12-13,18H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t18-/m0/s1
InChIKeyNPDAXDPWFDKHPP-KSEUIEODSA-N
MW446.57 g/mol
LogP3.17
Rot. Bonds6

About (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 94243888) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID94243888
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c(C)c1
InChIInChI=1S/C22H30N4O4S/c1-15-8-9-19(16(2)13-15)23-22(27)18-7-6-11-26(14-18)31(28,29)21-17(3)24-30-20(21)10-12-25(4)5/h8-10,12-13,18H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t18-/m0/s1
InChIKeyNPDAXDPWFDKHPP-KSEUIEODSA-N
XLogP3.17
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 94243922
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 92887318
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 94243936
(3S)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887254
N-(2,3-dimethylphenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760387
(3R)-N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887115
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92887268
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 24531918
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 5308588
N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
N-(2-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760329

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide (CID 94243888) is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c(C)c1.
What is the InChIKey of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is NPDAXDPWFDKHPP-KSEUIEODSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15-8-9-19(16(2)13-15)23-22(27)18-7-6-11-26(14-18)31(28,29)21-17(3)24-30-20(21)10-12-25(4)5/h8-10,12-13,18H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t18-/m0/s1.
What are the key properties of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94243888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).