N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C26H28N6O3S2 — CID 3593387

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 3593387) has the molecular formula C26H28N6O3S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 3593387
• Molecular Formula: C26H28N6O3S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C2CCCCC2)cc1
• InChI: InChI=1S/C26H28N6O3S2/c1-35-19-13-11-17(12-14-19)24(34)27-15-22-30-31-26(32(22)18-7-3-2-4-8-18)36-16-23(33)29-25-28-20-9-5-6-10-21(20)37-25/h5-6,9-14,18H,2-4,7-8,15-16H2,1H3,(H,27,34)(H,28,29,33)
• InChIKey: JMCOPTQAQKMVDY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 3593387) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C2CCCCC2)cc1.

What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The InChIKey is JMCOPTQAQKMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S2/c1-35-19-13-11-17(12-14-19)24(34)27-15-22-30-31-26(32(22)18-7-3-2-4-8-18)36-16-23(33)29-25-28-20-9-5-6-10-21(20)37-25/h5-6,9-14,18H,2-4,7-8,15-16H2,1H3,(H,27,34)(H,28,29,33).

What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 536.68 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 3593387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).