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

C20H25ClN4O4S — CID 20876113

IUPACN-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4O4S/c1-14-19(18(29-23-14)10-11-24(2)3)30(27,28)25-12-8-15(9-13-25)20(26)22-17-6-4-16(21)5-7-17/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,22,26)/b11-10+
InChIKeyDDCBRTMAJZPXIM-ZHACJKMWSA-N
MW452.96 g/mol
LogP3.21
Rot. Bonds6

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

N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 20876113) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID20876113
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC NameN-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4O4S/c1-14-19(18(29-23-14)10-11-24(2)3)30(27,28)25-12-8-15(9-13-25)20(26)22-17-6-4-16(21)5-7-17/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,22,26)/b11-10+
InChIKeyDDCBRTMAJZPXIM-ZHACJKMWSA-N
XLogP3.21
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 20876113) is N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is DDCBRTMAJZPXIM-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-14-19(18(29-23-14)10-11-24(2)3)30(27,28)25-12-8-15(9-13-25)20(26)22-17-6-4-16(21)5-7-17/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,22,26)/b11-10+.
What are the key properties of N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).