N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide

C21H29N3O6S — CID 3237587

IUPACN-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-5-28-17-7-8-19(29-6-2)18(13-17)22-21(25)16-9-11-24(12-10-16)31(26,27)20-14(3)23-30-15(20)4/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)
InChIKeyJTJLQNLHRXUOIH-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.13
Rot. Bonds8

About N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide

N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 3237587) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID3237587
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-5-28-17-7-8-19(29-6-2)18(13-17)22-21(25)16-9-11-24(12-10-16)31(26,27)20-14(3)23-30-15(20)4/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)
InChIKeyJTJLQNLHRXUOIH-UHFFFAOYSA-N
XLogP3.13
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 3237587) is N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is JTJLQNLHRXUOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-5-28-17-7-8-19(29-6-2)18(13-17)22-21(25)16-9-11-24(12-10-16)31(26,27)20-14(3)23-30-15(20)4/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25).
What are the key properties of N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).