(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C23H30N4O3S — CID 95109596

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

(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109596) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 95109596
• Molecular Formula: C23H30N4O3S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.20
• IUPAC Name: (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: COc1cccc(NC(=O)[C@H]2CCc3nc(N4CCN(C(=O)C(C)C)CC4)sc3C2)c1
• InChI: InChI=1S/C23H30N4O3S/c1-15(2)22(29)26-9-11-27(12-10-26)23-25-19-8-7-16(13-20(19)31-23)21(28)24-17-5-4-6-18(14-17)30-3/h4-6,14-16H,7-13H2,1-3H3,(H,24,28)/t16-/m0/s1
• InChIKey: OHSIYQMPNMPCHA-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109596) is (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1cccc(NC(=O)[C@H]2CCc3nc(N4CCN(C(=O)C(C)C)CC4)sc3C2)c1.

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

The InChIKey is OHSIYQMPNMPCHA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15(2)22(29)26-9-11-27(12-10-26)23-25-19-8-7-16(13-20(19)31-23)21(28)24-17-5-4-6-18(14-17)30-3/h4-6,14-16H,7-13H2,1-3H3,(H,24,28)/t16-/m0/s1.

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

(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).