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

C22H30N4O5S — CID 94243922

IUPAC(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIInChI=1S/C22H30N4O5S/c1-15-8-9-19(30-5)18(13-15)23-22(27)17-7-6-11-26(14-17)32(28,29)21-16(2)24-31-20(21)10-12-25(3)4/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t17-/m0/s1
InChIKeyNDHIBFGDLFUZQX-JICACKBISA-N
MW462.57 g/mol
LogP2.87
Rot. Bonds7

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

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide (PubChem CID 94243922) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
PubChem CID94243922
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIInChI=1S/C22H30N4O5S/c1-15-8-9-19(30-5)18(13-15)23-22(27)17-7-6-11-26(14-17)32(28,29)21-16(2)24-31-20(21)10-12-25(3)4/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t17-/m0/s1
InChIKeyNDHIBFGDLFUZQX-JICACKBISA-N
XLogP2.87
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 94243936
(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-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 94243888
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
N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351488
1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 50760307
N-(4,5-dimethoxy-2-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 24532242
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
(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
(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
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 5308588
(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

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-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide is COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(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-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The InChIKey is NDHIBFGDLFUZQX-JICACKBISA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-15-8-9-19(30-5)18(13-15)23-22(27)17-7-6-11-26(14-17)32(28,29)21-16(2)24-31-20(21)10-12-25(3)4/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H,23,27)/b12-10+/t17-/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-methoxy-5-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-5-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94243922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).