[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C33H32N6O2S2 — CID 6044796

About [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6044796) has the molecular formula C33H32N6O2S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6044796
• Molecular Formula: C33H32N6O2S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.20
• IUPAC Name: [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)cs3)n2-c2ccccc2)c1
• InChI: InChI=1S/C33H32N6O2S2/c1-41-28-16-8-13-26(22-28)31-35-36-33(39(31)27-14-6-3-7-15-27)43-24-30-34-29(23-42-30)32(40)38-20-18-37(19-21-38)17-9-12-25-10-4-2-5-11-25/h2-16,22-23H,17-21,24H2,1H3/b12-9+
• InChIKey: XKCZDEGWKQDEIO-FMIVXFBMSA-N
• XLogP: 6.16
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6044796) is [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)cs3)n2-c2ccccc2)c1.

What is the InChIKey of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is XKCZDEGWKQDEIO-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H32N6O2S2/c1-41-28-16-8-13-26(22-28)31-35-36-33(39(31)27-14-6-3-7-15-27)43-24-30-34-29(23-42-30)32(40)38-20-18-37(19-21-38)17-9-12-25-10-4-2-5-11-25/h2-16,22-23H,17-21,24H2,1H3/b12-9+.

What are the key properties of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 608.79 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6044796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).