[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

C22H25ClN4O3S — CID 166336189

IUPAC[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1nn(C)cc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25ClN4O3S/c1-3-4-5-9-12-27(22-24-18(15-31-22)16-10-7-6-8-11-16)19(28)14-30-21(29)20-17(23)13-26(2)25-20/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3
InChIKeyYRCSBPDXPMUNMH-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.97
Rot. Bonds10

About [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 166336189) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID166336189
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1nn(C)cc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25ClN4O3S/c1-3-4-5-9-12-27(22-24-18(15-31-22)16-10-7-6-8-11-16)19(28)14-30-21(29)20-17(23)13-26(2)25-20/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3
InChIKeyYRCSBPDXPMUNMH-UHFFFAOYSA-N
XLogP4.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 166336189) is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is CCCCCCN(C(=O)COC(=O)c1nn(C)cc1Cl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is YRCSBPDXPMUNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-3-4-5-9-12-27(22-24-18(15-31-22)16-10-7-6-8-11-16)19(28)14-30-21(29)20-17(23)13-26(2)25-20/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3.
What are the key properties of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 460.99 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 166336189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).