N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C25H17F3N4O4S — CID 155832694

IUPACN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H16N4O2S.C2HF3O2/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,25,28);(H,6,7)
InChIKeyKWTPSFVCDGPFEX-UHFFFAOYSA-N
MW526.50 g/mol
LogP6.21
Rot. Bonds4

About N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832694) has the molecular formula C25H17F3N4O4S and a molecular weight of 526.50 g/mol. Its IUPAC name is N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832694
Molecular FormulaC25H17F3N4O4S
Molecular Weight526.50 g/mol
Exact Mass526.09
IUPAC NameN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H16N4O2S.C2HF3O2/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,25,28);(H,6,7)
InChIKeyKWTPSFVCDGPFEX-UHFFFAOYSA-N
XLogP6.21
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-(2-morpholin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446424
3-(2-methyl-1,3-thiazol-4-yl)-N-pyridin-3-yl-1,2-benzoxazole-5-carboxamide
CID 97446429
N-[(3,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361871
N-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361874
N-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361875
N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361880
N-[(3,5-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361883
N-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361899
N-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361916
N-(2,4-difluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361920
N-(3-fluoro-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97361922
N-(2,4-difluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97385263

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155832694) is N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KWTPSFVCDGPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S.C2HF3O2/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,25,28);(H,6,7).
What are the key properties of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).