N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C21H22N6O2S2 — CID 136969451

About N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 136969451) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 136969451
• Molecular Formula: C21H22N6O2S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2CC2CCCO2)cs1
• InChI: InChI=1S/C21H22N6O2S2/c1-13(28)23-20-24-14(11-30-20)12-31-21-26-25-19(27(21)10-15-5-4-8-29-15)17-9-22-18-7-3-2-6-16(17)18/h2-3,6-7,9,11,15,22H,4-5,8,10,12H2,1H3,(H,23,24,28)
• InChIKey: UQNKZALQAWSVMU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 136969451) is N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2CC2CCCO2)cs1.

What is the InChIKey of N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is UQNKZALQAWSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-13(28)23-20-24-14(11-30-20)12-31-21-26-25-19(27(21)10-15-5-4-8-29-15)17-9-22-18-7-3-2-6-16(17)18/h2-3,6-7,9,11,15,22H,4-5,8,10,12H2,1H3,(H,23,24,28).

What are the key properties of N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 136969451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).