N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H23N3O2S — CID 113203432

About N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203432) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 113203432
• Molecular Formula: C22H23N3O2S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.15
• IUPAC Name: N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccccc1CCNC(=O)C1CCc2nc(-c3ccncc3)sc2C1
• InChI: InChI=1S/C22H23N3O2S/c1-27-19-5-3-2-4-15(19)10-13-24-21(26)17-6-7-18-20(14-17)28-22(25-18)16-8-11-23-12-9-16/h2-5,8-9,11-12,17H,6-7,10,13-14H2,1H3,(H,24,26)
• InChIKey: PJFAUYMFIHNNDK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203432) is N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1ccccc1CCNC(=O)C1CCc2nc(-c3ccncc3)sc2C1.

What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The InChIKey is PJFAUYMFIHNNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-19-5-3-2-4-15(19)10-13-24-21(26)17-6-7-18-20(14-17)28-22(25-18)16-8-11-23-12-9-16/h2-5,8-9,11-12,17H,6-7,10,13-14H2,1H3,(H,24,26).

What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).