[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C17H12ClN5O3S — CID 55866968

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)cs2)cn1
InChIInChI=1S/C17H12ClN5O3S/c1-23-7-11(6-19-23)16-20-13(9-27-16)17(24)25-8-14-21-15(22-26-14)10-2-4-12(18)5-3-10/h2-7,9H,8H2,1H3
InChIKeyPHPLJTYCXSSNQF-UHFFFAOYSA-N
MW401.84 g/mol
LogP3.60
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55866968) has the molecular formula C17H12ClN5O3S and a molecular weight of 401.84 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55866968
Molecular FormulaC17H12ClN5O3S
Molecular Weight401.84 g/mol
Exact Mass401.03
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)cs2)cn1
InChIInChI=1S/C17H12ClN5O3S/c1-23-7-11(6-19-23)16-20-13(9-27-16)17(24)25-8-14-21-15(22-26-14)10-2-4-12(18)5-3-10/h2-7,9H,8H2,1H3
InChIKeyPHPLJTYCXSSNQF-UHFFFAOYSA-N
XLogP3.60
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylpyrazole-4-carboxylate
CID 40767451
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824573
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
2-(1-methylpyrazol-4-yl)ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 75421140
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47070474
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55866968) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)cs2)cn1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is PHPLJTYCXSSNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3S/c1-23-7-11(6-19-23)16-20-13(9-27-16)17(24)25-8-14-21-15(22-26-14)10-2-4-12(18)5-3-10/h2-7,9H,8H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 401.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55866968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).