N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

C27H30N4O3S — CID 108760791

About N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108760791) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 108760791
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccc(C(=O)Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)cc2C1=O
• InChI: InChI=1S/C27H30N4O3S/c1-16(2)14-31-25(33)20-6-5-19(13-21(20)26(31)34)24(32)29-27-28-22-7-4-18(12-23(22)35-27)15-30-10-8-17(3)9-11-30/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,28,29,32)
• InChIKey: OIDYUYSXTURCRF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (CID 108760791) is N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CN1C(=O)c2ccc(C(=O)Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)cc2C1=O.

What is the InChIKey of N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is OIDYUYSXTURCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16(2)14-31-25(33)20-6-5-19(13-21(20)26(31)34)24(32)29-27-28-22-7-4-18(12-23(22)35-27)15-30-10-8-17(3)9-11-30/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,28,29,32).

What are the key properties of N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?

N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108760791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).