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

C22H30N4O5S — CID 20876093

IUPAC1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIInChI=1S/C22H30N4O5S/c1-16-21(20(31-24-16)11-13-25(2)3)32(28,29)26-12-5-6-18(15-26)22(27)23-14-17-7-9-19(30-4)10-8-17/h7-11,13,18H,5-6,12,14-15H2,1-4H3,(H,23,27)/b13-11+
InChIKeyGCIRNVPFRNAYRK-ACCUITESSA-N
MW462.57 g/mol
LogP2.24
Rot. Bonds8

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

1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 20876093) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID20876093
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIInChI=1S/C22H30N4O5S/c1-16-21(20(31-24-16)11-13-25(2)3)32(28,29)26-12-5-6-18(15-26)22(27)23-14-17-7-9-19(30-4)10-8-17/h7-11,13,18H,5-6,12,14-15H2,1-4H3,(H,23,27)/b13-11+
InChIKeyGCIRNVPFRNAYRK-ACCUITESSA-N
XLogP2.24
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 20876093) is 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=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-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GCIRNVPFRNAYRK-ACCUITESSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-16-21(20(31-24-16)11-13-25(2)3)32(28,29)26-12-5-6-18(15-26)22(27)23-14-17-7-9-19(30-4)10-8-17/h7-11,13,18H,5-6,12,14-15H2,1-4H3,(H,23,27)/b13-11+.
What are the key properties of 1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20876093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).