methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H18N4O2S2 — CID 23007146

IUPACmethyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)n(CC(C)C)n2)s1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)6-17-9(3)5-10(16-17)12-14-15-13(21-12)20-7-11(18)19-4/h5,8H,6-7H2,1-4H3
InChIKeyNYHIXXDPXKEARQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23007146) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23007146
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Namemethyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)n(CC(C)C)n2)s1
InChIInChI=1S/C13H18N4O2S2/c1-8(2)6-17-9(3)5-10(16-17)12-14-15-13(21-12)20-7-11(18)19-4/h5,8H,6-7H2,1-4H3
InChIKeyNYHIXXDPXKEARQ-UHFFFAOYSA-N
XLogP2.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007176
methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007169
methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007127
methyl 2-[[5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007109
methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007163
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23007146) is methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cc(C)n(CC(C)C)n2)s1.
What is the InChIKey of methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NYHIXXDPXKEARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8(2)6-17-9(3)5-10(16-17)12-14-15-13(21-12)20-7-11(18)19-4/h5,8H,6-7H2,1-4H3.
What are the key properties of methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 326.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23007146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).