N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C33H38N6O2S2 — CID 3607253

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3607253) has the molecular formula C33H38N6O2S2 and a molecular weight of 614.84 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• PubChem CID: 3607253
• Molecular Formula: C33H38N6O2S2
• Molecular Weight: 614.84 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
• SMILES: CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C33H38N6O2S2/c1-3-23-8-7-9-24(4-2)29(23)39-27(18-34-30(41)33-15-20-12-21(16-33)14-22(13-20)17-33)37-38-32(39)42-19-28(40)36-31-35-25-10-5-6-11-26(25)43-31/h5-11,20-22H,3-4,12-19H2,1-2H3,(H,34,41)(H,35,36,40)
• InChIKey: HBOZGZPXPGKQOA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.84
LogP ≤ 5	6.57
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-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3607253) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCc1cccc(CC)c1-n1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nc2ccccc2s1.

What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

The InChIKey is HBOZGZPXPGKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2S2/c1-3-23-8-7-9-24(4-2)29(23)39-27(18-34-30(41)33-15-20-12-21(16-33)14-22(13-20)17-33)37-38-32(39)42-19-28(40)36-31-35-25-10-5-6-11-26(25)43-31/h5-11,20-22H,3-4,12-19H2,1-2H3,(H,34,41)(H,35,36,40).

What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 614.84 g/mol, XLogP of 6.57, 10 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-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3607253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).