N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H15ClF3N3O3S — CID 16561505

IUPACN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C21H15ClF3N3O3S/c22-15-6-5-13(21(23,24)25)9-12(15)10-14-11-26-19(32-14)27-18(29)7-8-28-16-3-1-2-4-17(16)31-20(28)30/h1-6,9,11H,7-8,10H2,(H,26,27,29)
InChIKeyGIIQFZNERSPDST-UHFFFAOYSA-N
MW481.88 g/mol
LogP5.34
Rot. Bonds6

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 16561505) has the molecular formula C21H15ClF3N3O3S and a molecular weight of 481.88 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID16561505
Molecular FormulaC21H15ClF3N3O3S
Molecular Weight481.88 g/mol
Exact Mass481.05
IUPAC NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C21H15ClF3N3O3S/c22-15-6-5-13(21(23,24)25)9-12(15)10-14-11-26-19(32-14)27-18(29)7-8-28-16-3-1-2-4-17(16)31-20(28)30/h1-6,9,11H,7-8,10H2,(H,26,27,29)
InChIKeyGIIQFZNERSPDST-UHFFFAOYSA-N
XLogP5.34
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 30685327
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16600115
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55371704
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 46535675
3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27990480
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55539008
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3282520
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47009311
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27990436
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 55810195
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1187779

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 16561505) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is GIIQFZNERSPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3S/c22-15-6-5-13(21(23,24)25)9-12(15)10-14-11-26-19(32-14)27-18(29)7-8-28-16-3-1-2-4-17(16)31-20(28)30/h1-6,9,11H,7-8,10H2,(H,26,27,29).
What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 481.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 16561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).