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

C23H31N3O4S — CID 92875129

IUPACN-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-17(3)24-23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)25-30-21(22)11-10-19-8-6-16(2)7-9-19/h6-11,17,20H,5,12-15H2,1-4H3,(H,24,27)/b11-10+/t17-/m0/s1
InChIKeyNYYYNXRXSWCPNA-DVQDXYAYSA-N
MW445.59 g/mol
LogP3.78
Rot. Bonds7

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

N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 92875129) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID92875129
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-17(3)24-23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)25-30-21(22)11-10-19-8-6-16(2)7-9-19/h6-11,17,20H,5,12-15H2,1-4H3,(H,24,27)/b11-10+/t17-/m0/s1
InChIKeyNYYYNXRXSWCPNA-DVQDXYAYSA-N
XLogP3.78
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 92875161
[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
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
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
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-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46351537
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 20969675
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-(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-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351488
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-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351515

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of 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) is N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is NYYYNXRXSWCPNA-DVQDXYAYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-5-17(3)24-23(27)20-12-14-26(15-13-20)31(28,29)22-18(4)25-30-21(22)11-10-19-8-6-16(2)7-9-19/h6-11,17,20H,5,12-15H2,1-4H3,(H,24,27)/b11-10+/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92875129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).