N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

C18H13FN6O3S — CID 42644391

IUPACN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3ncoc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C18H13FN6O3S/c1-10(26)13-8-29-15(22-13)7-25-21-6-14(24-25)23-18(27)16-17(28-9-20-16)11-2-4-12(19)5-3-11/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyAMGJPCUPLJAPNQ-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.03
Rot. Bonds6

About N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 42644391) has the molecular formula C18H13FN6O3S and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID42644391
Molecular FormulaC18H13FN6O3S
Molecular Weight412.41 g/mol
Exact Mass412.08
IUPAC NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3ncoc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C18H13FN6O3S/c1-10(26)13-8-29-15(22-13)7-25-21-6-14(24-25)23-18(27)16-17(28-9-20-16)11-2-4-12(19)5-3-11/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyAMGJPCUPLJAPNQ-UHFFFAOYSA-N
XLogP3.03
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 42644391) is N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is CC(=O)c1csc(Cn2ncc(NC(=O)c3ncoc3-c3ccc(F)cc3)n2)n1.
What is the InChIKey of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is AMGJPCUPLJAPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3S/c1-10(26)13-8-29-15(22-13)7-25-21-6-14(24-25)23-18(27)16-17(28-9-20-16)11-2-4-12(19)5-3-11/h2-6,8-9H,7H2,1H3,(H,23,24,27).
What are the key properties of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42644391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).