N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H30N6O3S3 — CID 5058045

About N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5058045) has the molecular formula C26H30N6O3S3 and a molecular weight of 570.77 g/mol. Its IUPAC name is N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5058045
• Molecular Formula: C26H30N6O3S3
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1
• InChI: InChI=1S/C26H30N6O3S3/c1-4-5-12-27-23(33)15-37-26-29-19-11-10-18(13-21(19)38-26)28-24(34)16-36-25-31-30-22(32(25)3)14-35-20-9-7-6-8-17(20)2/h6-11,13H,4-5,12,14-16H2,1-3H3,(H,27,33)(H,28,34)
• InChIKey: IYCBTCKPHXRHDV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5058045) is N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1.

What is the InChIKey of N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is IYCBTCKPHXRHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S3/c1-4-5-12-27-23(33)15-37-26-29-19-11-10-18(13-21(19)38-26)28-24(34)16-36-25-31-30-22(32(25)3)14-35-20-9-7-6-8-17(20)2/h6-11,13H,4-5,12,14-16H2,1-3H3,(H,27,33)(H,28,34).

What are the key properties of N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 570.77 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5058045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).