N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

C24H16FN3O2S — CID 97361922

IUPACN-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cc1F
InChIInChI=1S/C24H16FN3O2S/c1-14-7-9-17(12-19(14)25)26-23(29)16-8-10-21-18(11-16)22(28-30-21)20-13-31-24(27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,29)
InChIKeyBDRZUODIOJVWQQ-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.32
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361922) has the molecular formula C24H16FN3O2S and a molecular weight of 429.48 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361922
Molecular FormulaC24H16FN3O2S
Molecular Weight429.48 g/mol
Exact Mass429.09
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cc1F
InChIInChI=1S/C24H16FN3O2S/c1-14-7-9-17(12-19(14)25)26-23(29)16-8-10-21-18(11-16)22(28-30-21)20-13-31-24(27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,29)
InChIKeyBDRZUODIOJVWQQ-UHFFFAOYSA-N
XLogP6.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361922) is N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is BDRZUODIOJVWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O2S/c1-14-7-9-17(12-19(14)25)26-23(29)16-8-10-21-18(11-16)22(28-30-21)20-13-31-24(27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).