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

C23H30N4O2S — CID 95109352

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

(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109352) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 95109352
• Molecular Formula: C23H30N4O2S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.21
• IUPAC Name: (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cccc(C(C)C)c2)CC3)CC1
• InChI: InChI=1S/C23H30N4O2S/c1-15(2)17-5-4-6-19(13-17)24-22(29)18-7-8-20-21(14-18)30-23(25-20)27-11-9-26(10-12-27)16(3)28/h4-6,13,15,18H,7-12,14H2,1-3H3,(H,24,29)/t18-/m0/s1
• InChIKey: XXTZWYROWXPGDR-SFHVURJKSA-N
• XLogP: 3.68
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109352) is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cccc(C(C)C)c2)CC3)CC1.

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

The InChIKey is XXTZWYROWXPGDR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-15(2)17-5-4-6-19(13-17)24-22(29)18-7-8-20-21(14-18)30-23(25-20)27-11-9-26(10-12-27)16(3)28/h4-6,13,15,18H,7-12,14H2,1-3H3,(H,24,29)/t18-/m0/s1.

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

(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).