methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate

C27H29N3O6S — CID 46351505

IUPACmethyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-4-6-20(7-5-18)8-13-24-25(19(2)29-36-24)37(33,34)30-16-14-21(15-17-30)26(31)28-23-11-9-22(10-12-23)27(32)35-3/h4-13,21H,14-17H2,1-3H3,(H,28,31)/b13-8+
InChIKeyDLKMHCSLCMBETC-MDWZMJQESA-N
MW523.61 g/mol
LogP4.29
Rot. Bonds7

About methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 46351505) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID46351505
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Namemethyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-4-6-20(7-5-18)8-13-24-25(19(2)29-36-24)37(33,34)30-16-14-21(15-17-30)26(31)28-23-11-9-22(10-12-23)27(32)35-3/h4-13,21H,14-17H2,1-3H3,(H,28,31)/b13-8+
InChIKeyDLKMHCSLCMBETC-MDWZMJQESA-N
XLogP4.29
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46351537
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-(furan-2-yl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 20858572
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-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 20969669
[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20858471
N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 92875129
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
N-(4-cyanophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283785
N-methyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46351494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate (CID 46351505) is methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is DLKMHCSLCMBETC-MDWZMJQESA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-18-4-6-20(7-5-18)8-13-24-25(19(2)29-36-24)37(33,34)30-16-14-21(15-17-30)26(31)28-23-11-9-22(10-12-23)27(32)35-3/h4-13,21H,14-17H2,1-3H3,(H,28,31)/b13-8+.
What are the key properties of methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 523.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 46351505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).