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

C21H29N3O6S — CID 3238171

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC
InChIInChI=1S/C21H29N3O6S/c1-14-20(15(2)30-23-14)31(26,27)24-11-8-17(9-12-24)21(25)22-10-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13,17H,7-12H2,1-4H3,(H,22,25)
InChIKeyVQCHGWTXTKYTDG-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.07
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 3238171) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID3238171
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC
InChIInChI=1S/C21H29N3O6S/c1-14-20(15(2)30-23-14)31(26,27)24-11-8-17(9-12-24)21(25)22-10-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13,17H,7-12H2,1-4H3,(H,22,25)
InChIKeyVQCHGWTXTKYTDG-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 3238171) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is VQCHGWTXTKYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-14-20(15(2)30-23-14)31(26,27)24-11-8-17(9-12-24)21(25)22-10-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13,17H,7-12H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3238171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).