4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole

C16H22N8S — CID 97207806

IUPAC4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole
SMILESCc1nnsc1CN1CCC[C@H](c2nnc(Cn3cccn3)n2C)C1
InChIInChI=1S/C16H22N8S/c1-12-14(25-21-18-12)10-23-7-3-5-13(9-23)16-20-19-15(22(16)2)11-24-8-4-6-17-24/h4,6,8,13H,3,5,7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyGVGBWNDFIFOAAR-ZDUSSCGKSA-N
MW358.48 g/mol
LogP1.60
Rot. Bonds5

About 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole

4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole (PubChem CID 97207806) has the molecular formula C16H22N8S and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole
PubChem CID97207806
Molecular FormulaC16H22N8S
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole
SMILESCc1nnsc1CN1CCC[C@H](c2nnc(Cn3cccn3)n2C)C1
InChIInChI=1S/C16H22N8S/c1-12-14(25-21-18-12)10-23-7-3-5-13(9-23)16-20-19-15(22(16)2)11-24-8-4-6-17-24/h4,6,8,13H,3,5,7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyGVGBWNDFIFOAAR-ZDUSSCGKSA-N
XLogP1.60
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole?
The IUPAC name of 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole (CID 97207806) is 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole is Cc1nnsc1CN1CCC[C@H](c2nnc(Cn3cccn3)n2C)C1.
What is the InChIKey of 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole?
The InChIKey is GVGBWNDFIFOAAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N8S/c1-12-14(25-21-18-12)10-23-7-3-5-13(9-23)16-20-19-15(22(16)2)11-24-8-4-6-17-24/h4,6,8,13H,3,5,7,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole?
4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole has a molecular weight of 358.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 97207806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).