[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C31H29N7O4S2 — CID 4316857

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 4316857) has the molecular formula C31H29N7O4S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 4316857
• Molecular Formula: C31H29N7O4S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.17
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: COc1ccccc1-n1c(SCc2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)nnc1-c1cccnc1
• InChI: InChI=1S/C31H29N7O4S2/c1-40-25-7-3-2-6-24(25)38-29(22-5-4-10-32-16-22)34-35-31(38)44-19-28-33-23(18-43-28)30(39)37-13-11-36(12-14-37)17-21-8-9-26-27(15-21)42-20-41-26/h2-10,15-16,18H,11-14,17,19-20H2,1H3
• InChIKey: XOFCLUFEOQQYNZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 107.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 4316857) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is COc1ccccc1-n1c(SCc2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)nnc1-c1cccnc1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is XOFCLUFEOQQYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4S2/c1-40-25-7-3-2-6-24(25)38-29(22-5-4-10-32-16-22)34-35-31(38)44-19-28-33-23(18-43-28)30(39)37-13-11-36(12-14-37)17-21-8-9-26-27(15-21)42-20-41-26/h2-10,15-16,18H,11-14,17,19-20H2,1H3.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 627.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 4316857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).