1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

C28H32ClFN6O5S — CID 25204561

IUPAC1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCc1cnc(-c2cc(Cl)c(N3CCC(C(=O)NS(=O)(=O)N(C)c4ccc(F)cc4)CC3)nc2CN2CCCC2=O)o1
InChIInChI=1S/C28H32ClFN6O5S/c1-3-21-16-31-28(41-21)22-15-23(29)26(32-24(22)17-36-12-4-5-25(36)37)35-13-10-18(11-14-35)27(38)33-42(39,40)34(2)20-8-6-19(30)7-9-20/h6-9,15-16,18H,3-5,10-14,17H2,1-2H3,(H,33,38)
InChIKeyJEQYNTIOVLFVJG-UHFFFAOYSA-N
MW619.12 g/mol
LogP3.93
Rot. Bonds9

About 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204561) has the molecular formula C28H32ClFN6O5S and a molecular weight of 619.12 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
PubChem CID25204561
Molecular FormulaC28H32ClFN6O5S
Molecular Weight619.12 g/mol
Exact Mass618.18
IUPAC Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCc1cnc(-c2cc(Cl)c(N3CCC(C(=O)NS(=O)(=O)N(C)c4ccc(F)cc4)CC3)nc2CN2CCCC2=O)o1
InChIInChI=1S/C28H32ClFN6O5S/c1-3-21-16-31-28(41-21)22-15-23(29)26(32-24(22)17-36-12-4-5-25(36)37)35-13-10-18(11-14-35)27(38)33-42(39,40)34(2)20-8-6-19(30)7-9-20/h6-9,15-16,18H,3-5,10-14,17H2,1-2H3,(H,33,38)
InChIKeyJEQYNTIOVLFVJG-UHFFFAOYSA-N
XLogP3.93
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.12
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204561) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is CCc1cnc(-c2cc(Cl)c(N3CCC(C(=O)NS(=O)(=O)N(C)c4ccc(F)cc4)CC3)nc2CN2CCCC2=O)o1.
What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The InChIKey is JEQYNTIOVLFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O5S/c1-3-21-16-31-28(41-21)22-15-23(29)26(32-24(22)17-36-12-4-5-25(36)37)35-13-10-18(11-14-35)27(38)33-42(39,40)34(2)20-8-6-19(30)7-9-20/h6-9,15-16,18H,3-5,10-14,17H2,1-2H3,(H,33,38).
What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 619.12 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).