N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H26BrN5OS3 — CID 19722982

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722982) has the molecular formula C25H26BrN5OS3 and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722982
• Molecular Formula: C25H26BrN5OS3
• Molecular Weight: 588.62 g/mol
• Exact Mass: 587.05
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C25H26BrN5OS3/c1-3-10-31-23(19-12-33-21-11-15(2)4-9-18(19)21)29-30-25(31)35-14-22(32)28-24-27-20(13-34-24)16-5-7-17(26)8-6-16/h5-8,12-13,15H,3-4,9-11,14H2,1-2H3,(H,27,28,32)
• InChIKey: CFTXTOPZZMKUSI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722982) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CFTXTOPZZMKUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5OS3/c1-3-10-31-23(19-12-33-21-11-15(2)4-9-18(19)21)29-30-25(31)35-14-22(32)28-24-27-20(13-34-24)16-5-7-17(26)8-6-16/h5-8,12-13,15H,3-4,9-11,14H2,1-2H3,(H,27,28,32).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 588.62 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).