N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H19BrN6OS2 — CID 1187786

About N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1187786) has the molecular formula C22H19BrN6OS2 and a molecular weight of 527.47 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 1187786
• Molecular Formula: C22H19BrN6OS2
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.02
• IUPAC Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1
• InChI: InChI=1S/C22H19BrN6OS2/c1-2-11-29-20(16-7-9-24-10-8-16)27-28-22(29)31-14-19(30)26-21-25-13-18(32-21)12-15-3-5-17(23)6-4-15/h2-10,13H,1,11-12,14H2,(H,25,26,30)
• InChIKey: TZKSWEUGHXZJOL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1187786) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1.

What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is TZKSWEUGHXZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6OS2/c1-2-11-29-20(16-7-9-24-10-8-16)27-28-22(29)31-14-19(30)26-21-25-13-18(32-21)12-15-3-5-17(23)6-4-15/h2-10,13H,1,11-12,14H2,(H,25,26,30).

What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 527.47 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1187786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).