N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide

C24H18Cl2F3N3O3S — CID 25217252

IUPACN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCC(=O)N(Cc1cscn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C24H18Cl2F3N3O3S/c1-13-5-15(3-4-20(13)22(34)32(14(2)33)10-19-11-36-12-30-19)21-9-23(35-31-21,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyPZOSSUVUZOLHGK-UHFFFAOYSA-N
MW556.39 g/mol
LogP6.53
Rot. Bonds5

About N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide

N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 25217252) has the molecular formula C24H18Cl2F3N3O3S and a molecular weight of 556.39 g/mol. Its IUPAC name is N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID25217252
Molecular FormulaC24H18Cl2F3N3O3S
Molecular Weight556.39 g/mol
Exact Mass555.04
IUPAC NameN-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCC(=O)N(Cc1cscn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C24H18Cl2F3N3O3S/c1-13-5-15(3-4-20(13)22(34)32(14(2)33)10-19-11-36-12-30-19)21-9-23(35-31-21,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyPZOSSUVUZOLHGK-UHFFFAOYSA-N
XLogP6.53
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 25217252) is N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide is CC(=O)N(Cc1cscn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is PZOSSUVUZOLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O3S/c1-13-5-15(3-4-20(13)22(34)32(14(2)33)10-19-11-36-12-30-19)21-9-23(35-31-21,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide?
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 556.39 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 25217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).