3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C19H24N6OS2 — CID 9279698

About 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9279698) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 9279698
• Molecular Formula: C19H24N6OS2
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.15
• IUPAC Name: 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
• SMILES: Cn1c(CCC(N)=O)nn(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S
• InChI: InChI=1S/C19H24N6OS2/c1-23-17(9-8-16(20)26)22-25(19(23)27)12-24-10-4-5-13(11-24)18-21-14-6-2-3-7-15(14)28-18/h2-3,6-7,13H,4-5,8-12H2,1H3,(H2,20,26)/t13-/m1/s1
• InChIKey: AOTLOPYQKWZHLN-CYBMUJFWSA-N
• XLogP: 2.82
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9279698) is 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S.

What is the InChIKey of 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?

The InChIKey is AOTLOPYQKWZHLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-23-17(9-8-16(20)26)22-25(19(23)27)12-24-10-4-5-13(11-24)18-21-14-6-2-3-7-15(14)28-18/h2-3,6-7,13H,4-5,8-12H2,1H3,(H2,20,26)/t13-/m1/s1.

What are the key properties of 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?

3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 416.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9279698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).