(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H28N4O3S — CID 95109312

About (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109312) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 95109312
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)cc1
• InChI: InChI=1S/C22H28N4O3S/c1-3-29-18-7-5-17(6-8-18)23-21(28)16-4-9-19-20(14-16)30-22(24-19)26-12-10-25(11-13-26)15(2)27/h5-8,16H,3-4,9-14H2,1-2H3,(H,23,28)/t16-/m0/s1
• InChIKey: DDAHJAQETCDHST-INIZCTEOSA-N
• XLogP: 2.95
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109312) is (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCOc1ccc(NC(=O)[C@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)cc1.

What is the InChIKey of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The InChIKey is DDAHJAQETCDHST-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-29-18-7-5-17(6-8-18)23-21(28)16-4-9-19-20(14-16)30-22(24-19)26-12-10-25(11-13-26)15(2)27/h5-8,16H,3-4,9-14H2,1-2H3,(H,23,28)/t16-/m0/s1.

What are the key properties of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).