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

C23H32N4O4S — CID 5309627

IUPAC1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIInChI=1S/C23H32N4O4S/c1-17-7-9-19(10-8-17)11-13-24-23(28)20-6-5-14-27(16-20)32(29,30)22-18(2)25-31-21(22)12-15-26(3)4/h7-10,12,15,20H,5-6,11,13-14,16H2,1-4H3,(H,24,28)/b15-12+
InChIKeyZCDMTGBGCZKPRH-NTCAYCPXSA-N
MW460.60 g/mol
LogP2.58
Rot. Bonds8

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

1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 5309627) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID5309627
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIInChI=1S/C23H32N4O4S/c1-17-7-9-19(10-8-17)11-13-24-23(28)20-6-5-14-27(16-20)32(29,30)22-18(2)25-31-21(22)12-15-26(3)4/h7-10,12,15,20H,5-6,11,13-14,16H2,1-4H3,(H,24,28)/b15-12+
InChIKeyZCDMTGBGCZKPRH-NTCAYCPXSA-N
XLogP2.58
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (CID 5309627) is 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1.
What is the InChIKey of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is ZCDMTGBGCZKPRH-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-17-7-9-19(10-8-17)11-13-24-23(28)20-6-5-14-27(16-20)32(29,30)22-18(2)25-31-21(22)12-15-26(3)4/h7-10,12,15,20H,5-6,11,13-14,16H2,1-4H3,(H,24,28)/b15-12+.
What are the key properties of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 5309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).