2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole

C19H24N6OS2 — CID 60560294

IUPAC2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)s1
InChIInChI=1S/C19H24N6OS2/c1-3-26-19-23-20-16(28-19)13-27-18-22-21-17(24-11-5-4-6-12-24)25(18)15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyIQYLKSXTOOMHTQ-UHFFFAOYSA-N
MW416.58 g/mol
LogP4.11
Rot. Bonds7

About 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole

2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 60560294) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID60560294
Molecular FormulaC19H24N6OS2
Molecular Weight416.58 g/mol
Exact Mass416.15
IUPAC Name2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)s1
InChIInChI=1S/C19H24N6OS2/c1-3-26-19-23-20-16(28-19)13-27-18-22-21-17(24-11-5-4-6-12-24)25(18)15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyIQYLKSXTOOMHTQ-UHFFFAOYSA-N
XLogP4.11
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35193472
5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 17437677
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 55491134
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46609132
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392
2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 35381858

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole (CID 60560294) is 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole is CCOc1nnc(CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)s1.
What is the InChIKey of 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is IQYLKSXTOOMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-3-26-19-23-20-16(28-19)13-27-18-22-21-17(24-11-5-4-6-12-24)25(18)15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole?
2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 416.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 60560294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).