N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide

C26H21F2N5O2S — CID 70873772

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
SMILESN#Cc1c(N(C(=O)c2cnc(F)s2)C2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21F2N5O2S/c27-17-7-5-16(6-8-17)15-32-21-4-2-1-3-19(21)23(20(13-29)24(32)34)33(18-9-11-30-12-10-18)25(35)22-14-31-26(28)36-22/h1-8,14,18,30H,9-12,15H2
InChIKeyBEULJIFNFQPBRF-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.05
Rot. Bonds5

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 70873772) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID70873772
Molecular FormulaC26H21F2N5O2S
Molecular Weight505.55 g/mol
Exact Mass505.14
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
SMILESN#Cc1c(N(C(=O)c2cnc(F)s2)C2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21F2N5O2S/c27-17-7-5-16(6-8-17)15-32-21-4-2-1-3-19(21)23(20(13-29)24(32)34)33(18-9-11-30-12-10-18)25(35)22-14-31-26(28)36-22/h1-8,14,18,30H,9-12,15H2
InChIKeyBEULJIFNFQPBRF-UHFFFAOYSA-N
XLogP4.05
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide (CID 70873772) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide is N#Cc1c(N(C(=O)c2cnc(F)s2)C2CCNCC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is BEULJIFNFQPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c27-17-7-5-16(6-8-17)15-32-21-4-2-1-3-19(21)23(20(13-29)24(32)34)33(18-9-11-30-12-10-18)25(35)22-14-31-26(28)36-22/h1-8,14,18,30H,9-12,15H2.
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]-2-fluoro-N-piperidin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70873772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).