N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide

C25H21F3N4O3S — CID 44554274

IUPACN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
SMILESO=C(Nc1ncc(CN2CCOCC2)s1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)35-18-5-1-4-17(13-18)21-8-7-16-3-2-6-20(22(16)30-21)23(33)31-24-29-14-19(36-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33)
InChIKeyQBIBSZGTBWQJAY-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.34
Rot. Bonds6

About N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide

N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide (PubChem CID 44554274) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
PubChem CID44554274
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC NameN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
SMILESO=C(Nc1ncc(CN2CCOCC2)s1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)35-18-5-1-4-17(13-18)21-8-7-16-3-2-6-20(22(16)30-21)23(33)31-24-29-14-19(36-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33)
InChIKeyQBIBSZGTBWQJAY-UHFFFAOYSA-N
XLogP5.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-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-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The IUPAC name of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide (CID 44554274) is N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The canonical SMILES for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide is O=C(Nc1ncc(CN2CCOCC2)s1)c1cccc2ccc(-c3cccc(OC(F)(F)F)c3)nc12.
What is the InChIKey of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
The InChIKey is QBIBSZGTBWQJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c26-25(27,28)35-18-5-1-4-17(13-18)21-8-7-16-3-2-6-20(22(16)30-21)23(33)31-24-29-14-19(36-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33).
What are the key properties of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide?
N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide is sourced from PubChem (CID 44554274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).