N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide

C16H13ClF3N3O2S — CID 22742111

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide
SMILESCc1nsc(NC(=O)C(C)c2ccc3oc(CC(F)(F)F)nc3c2)c1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c1-7(14(24)22-15-13(17)8(2)23-26-15)9-3-4-11-10(5-9)21-12(25-11)6-16(18,19)20/h3-5,7H,6H2,1-2H3,(H,22,24)
InChIKeyWVHUMLUTVTYQPC-UHFFFAOYSA-N
MW403.81 g/mol
LogP5.09
Rot. Bonds4

About N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide (PubChem CID 22742111) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide
PubChem CID22742111
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide
SMILESCc1nsc(NC(=O)C(C)c2ccc3oc(CC(F)(F)F)nc3c2)c1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c1-7(14(24)22-15-13(17)8(2)23-26-15)9-3-4-11-10(5-9)21-12(25-11)6-16(18,19)20/h3-5,7H,6H2,1-2H3,(H,22,24)
InChIKeyWVHUMLUTVTYQPC-UHFFFAOYSA-N
XLogP5.09
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide (CID 22742111) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide is Cc1nsc(NC(=O)C(C)c2ccc3oc(CC(F)(F)F)nc3c2)c1Cl.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide?
The InChIKey is WVHUMLUTVTYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c1-7(14(24)22-15-13(17)8(2)23-26-15)9-3-4-11-10(5-9)21-12(25-11)6-16(18,19)20/h3-5,7H,6H2,1-2H3,(H,22,24).
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide has a molecular weight of 403.81 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]propanamide is sourced from PubChem (CID 22742111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).