N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide

C25H28F2N4OS — CID 134404918

IUPACN-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C2CCC2)s1)N1CCCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/C25H28F2N4OS/c26-25(27)10-4-13-31(14-11-25)21(22-16-30-24(33-22)17-5-1-6-17)15-29-23(32)19-7-2-9-20-18(19)8-3-12-28-20/h2-3,7-9,12,16-17,21H,1,4-6,10-11,13-15H2,(H,29,32)
InChIKeyQFJVMQLACQZKBN-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.55
Rot. Bonds6

About N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide

N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide (PubChem CID 134404918) has the molecular formula C25H28F2N4OS and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide
PubChem CID134404918
Molecular FormulaC25H28F2N4OS
Molecular Weight470.59 g/mol
Exact Mass470.20
IUPAC NameN-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C2CCC2)s1)N1CCCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/C25H28F2N4OS/c26-25(27)10-4-13-31(14-11-25)21(22-16-30-24(33-22)17-5-1-6-17)15-29-23(32)19-7-2-9-20-18(19)8-3-12-28-20/h2-3,7-9,12,16-17,21H,1,4-6,10-11,13-15H2,(H,29,32)
InChIKeyQFJVMQLACQZKBN-UHFFFAOYSA-N
XLogP5.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide (CID 134404918) is N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C2CCC2)s1)N1CCCC(F)(F)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is QFJVMQLACQZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4OS/c26-25(27)10-4-13-31(14-11-25)21(22-16-30-24(33-22)17-5-1-6-17)15-29-23(32)19-7-2-9-20-18(19)8-3-12-28-20/h2-3,7-9,12,16-17,21H,1,4-6,10-11,13-15H2,(H,29,32).
What are the key properties of N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide?
N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134404918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).