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

C27H31FN4O4S — CID 46351681

IUPACN-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)cc1N(C)C
InChIInChI=1S/C27H31FN4O4S/c1-18-9-11-22(17-24(18)31(3)4)29-27(33)21-13-15-32(16-14-21)37(34,35)26-19(2)30-36-25(26)12-10-20-7-5-6-8-23(20)28/h5-12,17,21H,13-16H2,1-4H3,(H,29,33)/b12-10+
InChIKeyJDUJCMUDZDOKNL-ZRDIBKRKSA-N
MW526.63 g/mol
LogP4.71
Rot. Bonds7

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

N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 46351681) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID46351681
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC NameN-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)cc1N(C)C
InChIInChI=1S/C27H31FN4O4S/c1-18-9-11-22(17-24(18)31(3)4)29-27(33)21-13-15-32(16-14-21)37(34,35)26-19(2)30-36-25(26)12-10-20-7-5-6-8-23(20)28/h5-12,17,21H,13-16H2,1-4H3,(H,29,33)/b12-10+
InChIKeyJDUJCMUDZDOKNL-ZRDIBKRKSA-N
XLogP4.71
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 20969669
N-(5-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351569
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 46351664
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46351618
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-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 22576712
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864696
N-(3-bromophenyl)-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351963
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46351669
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92892672
N-(3-chlorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283804
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 22576729

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 46351681) is N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)cc1N(C)C.
What is the InChIKey of N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is JDUJCMUDZDOKNL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-18-9-11-22(17-24(18)31(3)4)29-27(33)21-13-15-32(16-14-21)37(34,35)26-19(2)30-36-25(26)12-10-20-7-5-6-8-23(20)28/h5-12,17,21H,13-16H2,1-4H3,(H,29,33)/b12-10+.
What are the key properties of N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).