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

C26H29N5OS3 — CID 19722480

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722480) has the molecular formula C26H29N5OS3 and a molecular weight of 523.75 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722480
• Molecular Formula: C26H29N5OS3
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4csc5c4CCCC5)n3C(C)C)n2)cc1C
• InChI: InChI=1S/C26H29N5OS3/c1-15(2)31-24(20-12-33-22-8-6-5-7-19(20)22)29-30-26(31)35-14-23(32)28-25-27-21(13-34-25)18-10-9-16(3)17(4)11-18/h9-13,15H,5-8,14H2,1-4H3,(H,27,28,32)
• InChIKey: IIESMEISXZYOSN-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722480) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4csc5c4CCCC5)n3C(C)C)n2)cc1C.

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

The InChIKey is IIESMEISXZYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS3/c1-15(2)31-24(20-12-33-22-8-6-5-7-19(20)22)29-30-26(31)35-14-23(32)28-25-27-21(13-34-25)18-10-9-16(3)17(4)11-18/h9-13,15H,5-8,14H2,1-4H3,(H,27,28,32).

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 523.75 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).