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

C23H31ClN4O4S — CID 24658952

IUPACN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C23H31ClN4O4S/c1-16-22(17(2)32-26-16)33(30,31)28-13-9-18(10-14-28)23(29)25-15-21(27-11-5-6-12-27)19-7-3-4-8-20(19)24/h3-4,7-8,18,21H,5-6,9-15H2,1-2H3,(H,25,29)
InChIKeyCZBDKQMXRWXVIJ-UHFFFAOYSA-N
MW495.05 g/mol
LogP3.30
Rot. Bonds7

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

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 24658952) has the molecular formula C23H31ClN4O4S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID24658952
Molecular FormulaC23H31ClN4O4S
Molecular Weight495.05 g/mol
Exact Mass494.18
IUPAC NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C23H31ClN4O4S/c1-16-22(17(2)32-26-16)33(30,31)28-13-9-18(10-14-28)23(29)25-15-21(27-11-5-6-12-27)19-7-3-4-8-20(19)24/h3-4,7-8,18,21H,5-6,9-15H2,1-2H3,(H,25,29)
InChIKeyCZBDKQMXRWXVIJ-UHFFFAOYSA-N
XLogP3.30
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 27539426
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 17481326
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 24638597
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-3-carboxamide
CID 55526450
N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 112506462
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 26688834
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
N-[cyano-(2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 56572242
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55635533
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-hydroxy-2-phenylethyl)piperidine-3-carboxamide
CID 55456972
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
N-[(3,5-difluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 55596929

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 24658952) is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is CZBDKQMXRWXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4S/c1-16-22(17(2)32-26-16)33(30,31)28-13-9-18(10-14-28)23(29)25-15-21(27-11-5-6-12-27)19-7-3-4-8-20(19)24/h3-4,7-8,18,21H,5-6,9-15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 24658952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).