2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide

C18H21ClFN3O4S — CID 53168507

IUPAC2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1C(=O)N(C)C
InChIInChI=1S/C18H21ClFN3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-15(20)14(19)10-13/h4-5,10,12H,6-9H2,1-3H3
InChIKeyFUQPQYJQHMPJAZ-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.05
Rot. Bonds4

About 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide

2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide (PubChem CID 53168507) has the molecular formula C18H21ClFN3O4S and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
PubChem CID53168507
Molecular FormulaC18H21ClFN3O4S
Molecular Weight429.90 g/mol
Exact Mass429.09
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1C(=O)N(C)C
InChIInChI=1S/C18H21ClFN3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-15(20)14(19)10-13/h4-5,10,12H,6-9H2,1-3H3
InChIKeyFUQPQYJQHMPJAZ-UHFFFAOYSA-N
XLogP3.05
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide (CID 53168507) is 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide is Cc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc1C(=O)N(C)C.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is FUQPQYJQHMPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-15(20)14(19)10-13/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53168507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).