N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

C18H13ClF3N3OS — CID 23644850

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H13ClF3N3OS/c19-14-3-2-12(9-13(14)18(20,21)22)25-17(26)16-15(24-10-27-16)4-1-11-5-7-23-8-6-11/h2-3,5-10H,1,4H2,(H,25,26)
InChIKeyOOSJKYVNWICOCS-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.25
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 23644850) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID23644850
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H13ClF3N3OS/c19-14-3-2-12(9-13(14)18(20,21)22)25-17(26)16-15(24-10-27-16)4-1-11-5-7-23-8-6-11/h2-3,5-10H,1,4H2,(H,25,26)
InChIKeyOOSJKYVNWICOCS-UHFFFAOYSA-N
XLogP5.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 23644850) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OOSJKYVNWICOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c19-14-3-2-12(9-13(14)18(20,21)22)25-17(26)16-15(24-10-27-16)4-1-11-5-7-23-8-6-11/h2-3,5-10H,1,4H2,(H,25,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 411.84 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).