(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C20H26N4O3S — CID 95109333

About (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109333) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 95109333
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: CC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCc2ccc(C)o2)CC3)CC1
• InChI: InChI=1S/C20H26N4O3S/c1-13-3-5-16(27-13)12-21-19(26)15-4-6-17-18(11-15)28-20(22-17)24-9-7-23(8-10-24)14(2)25/h3,5,15H,4,6-12H2,1-2H3,(H,21,26)/t15-/m1/s1
• InChIKey: SEJBHZOFRNPISX-OAHLLOKOSA-N
• XLogP: 2.13
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The IUPAC name of (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109333) is (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCc2ccc(C)o2)CC3)CC1.

What is the InChIKey of (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The InChIKey is SEJBHZOFRNPISX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13-3-5-16(27-13)12-21-19(26)15-4-6-17-18(11-15)28-20(22-17)24-9-7-23(8-10-24)14(2)25/h3,5,15H,4,6-12H2,1-2H3,(H,21,26)/t15-/m1/s1.

What are the key properties of (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).