N-[2-[2-(tert-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 4273709

About N-[2-[2-(tert-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-(tert-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 4273709) has the molecular formula C26H30N6O3S3 and a molecular weight of 570.77 g/mol. Its IUPAC name is N-[2-[2-(tert-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-(tert-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: 4273709
• Molecular Formula: C26H30N6O3S3
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[2-[2-(tert-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: Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC(C)(C)C)sc3c2)n1C
• InChI: InChI=1S/C26H30N6O3S3/c1-16-8-6-7-9-19(16)35-13-21-30-31-24(32(21)5)36-14-22(33)27-17-10-11-18-20(12-17)38-25(28-18)37-15-23(34)29-26(2,3)4/h6-12H,13-15H2,1-5H3,(H,27,33)(H,29,34)
• InChIKey: JMHWDGSUFLGTMJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• 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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(tert-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-(tert-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 4273709) is N-[2-[2-(tert-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-(tert-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-(tert-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 Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC(C)(C)C)sc3c2)n1C.

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

What are the key properties of N-[2-[2-(tert-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-(tert-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, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(tert-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 4273709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).