[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C25H26N6O3S — CID 26011641

IUPAC[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1ccc(-n2cncn2)nc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H26N6O3S/c1-2-3-4-8-13-30(25-29-21(16-35-25)19-9-6-5-7-10-19)23(32)15-34-24(33)20-11-12-22(27-14-20)31-18-26-17-28-31/h5-7,9-12,14,16-18H,2-4,8,13,15H2,1H3
InChIKeyVWMSFXWKLSLDPG-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.56
Rot. Bonds11

About [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 26011641) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID26011641
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1ccc(-n2cncn2)nc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H26N6O3S/c1-2-3-4-8-13-30(25-29-21(16-35-25)19-9-6-5-7-10-19)23(32)15-34-24(33)20-11-12-22(27-14-20)31-18-26-17-28-31/h5-7,9-12,14,16-18H,2-4,8,13,15H2,1H3
InChIKeyVWMSFXWKLSLDPG-UHFFFAOYSA-N
XLogP4.56
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 26011641) is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is CCCCCCN(C(=O)COC(=O)c1ccc(-n2cncn2)nc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is VWMSFXWKLSLDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-2-3-4-8-13-30(25-29-21(16-35-25)19-9-6-5-7-10-19)23(32)15-34-24(33)20-11-12-22(27-14-20)31-18-26-17-28-31/h5-7,9-12,14,16-18H,2-4,8,13,15H2,1H3.
What are the key properties of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 26011641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).