N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C31H34N6O2S2 — CID 3607254

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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3607254) has the molecular formula C31H34N6O2S2 and a molecular weight of 586.79 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• PubChem CID: 3607254
• Molecular Formula: C31H34N6O2S2
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• SMILES: Cc1ccc(C)c(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCC(=O)Nc2nc3ccccc3s2)c1
• InChI: InChI=1S/C31H34N6O2S2/c1-18-7-8-19(2)24(9-18)37-26(16-32-28(39)31-13-20-10-21(14-31)12-22(11-20)15-31)35-36-30(37)40-17-27(38)34-29-33-23-5-3-4-6-25(23)41-29/h3-9,20-22H,10-17H2,1-2H3,(H,32,39)(H,33,34,38)
• InChIKey: LKDRRMQLROFLOU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3607254) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

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

The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is Cc1ccc(C)c(-n2c(CNC(=O)C34CC5CC(CC(C5)C3)C4)nnc2SCC(=O)Nc2nc3ccccc3s2)c1.

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

The InChIKey is LKDRRMQLROFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S2/c1-18-7-8-19(2)24(9-18)37-26(16-32-28(39)31-13-20-10-21(14-31)12-22(11-20)15-31)35-36-30(37)40-17-27(38)34-29-33-23-5-3-4-6-25(23)41-29/h3-9,20-22H,10-17H2,1-2H3,(H,32,39)(H,33,34,38).

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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 586.79 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3607254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).