N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H17F3N4O5S — CID 155847549

IUPACN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O3S.C2HF3O2/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15;3-2(4,5)1(6)7/h2-10,12H,11H2,1H3,(H,24,27);(H,6,7)
InChIKeyIWGXRRAYUOMISK-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.48
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155847549) has the molecular formula C24H17F3N4O5S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155847549
Molecular FormulaC24H17F3N4O5S
Molecular Weight530.48 g/mol
Exact Mass530.09
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O3S.C2HF3O2/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15;3-2(4,5)1(6)7/h2-10,12H,11H2,1H3,(H,24,27);(H,6,7)
InChIKeyIWGXRRAYUOMISK-UHFFFAOYSA-N
XLogP5.48
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(1-Benzofuran-2-carbonylamino)-4-[5-(trifluoromethyl)pyrazin-2-yl]thiophene-3-carboxylic acid
CID 68299077
2-[2-[[4-Pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]furo[3,2-c]pyridine
CID 157594504
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 157872971
3-(2-methyl-1,3-thiazol-4-yl)-N-pyridin-3-yl-1,2-benzoxazole-5-carboxamide
CID 97446429
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3356982
N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361897
[3-[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825114
N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155831870
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
Morpholin-4-yl-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833945
3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155835343
3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837013

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155847549) is N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IWGXRRAYUOMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S.C2HF3O2/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15;3-2(4,5)1(6)7/h2-10,12H,11H2,1H3,(H,24,27);(H,6,7).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).