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

C27H31N3O5S — CID 20858471

IUPACN-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-18-5-6-19(2)24(17-18)28-27(31)22-13-15-30(16-14-22)36(32,33)26-20(3)29-35-25(26)12-9-21-7-10-23(34-4)11-8-21/h5-12,17,22H,13-16H2,1-4H3,(H,28,31)/b12-9-
InChIKeySPLLUEVRFHJXPY-XFXZXTDPSA-N
MW509.63 g/mol
LogP4.82
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 20858471) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID20858471
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-18-5-6-19(2)24(17-18)28-27(31)22-13-15-30(16-14-22)36(32,33)26-20(3)29-35-25(26)12-9-21-7-10-23(34-4)11-8-21/h5-12,17,22H,13-16H2,1-4H3,(H,28,31)/b12-9-
InChIKeySPLLUEVRFHJXPY-XFXZXTDPSA-N
XLogP4.82
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
N-(2,4-difluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351408
N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 22576701
methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46351505
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22576693
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-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351492
N-(3-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351731
[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20858469
N-(2,4-dimethoxyphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351547
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46351815

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 20858471) is N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is SPLLUEVRFHJXPY-XFXZXTDPSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-18-5-6-19(2)24(17-18)28-27(31)22-13-15-30(16-14-22)36(32,33)26-20(3)29-35-25(26)12-9-21-7-10-23(34-4)11-8-21/h5-12,17,22H,13-16H2,1-4H3,(H,28,31)/b12-9-.
What are the key properties of N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20858471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).