4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C31H34N4O4S2 — CID 43999892

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999892) has the molecular formula C31H34N4O4S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999892
• Molecular Formula: C31H34N4O4S2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.20
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1C
• InChI: InChI=1S/C31H34N4O4S2/c1-22-20-27-29(21-23(22)2)40-31(32-27)34(14-5-13-33-16-18-39-19-17-33)30(36)25-8-10-26(11-9-25)41(37,38)35-15-12-24-6-3-4-7-28(24)35/h3-4,6-11,20-21H,5,12-19H2,1-2H3
• InChIKey: CJSIZVAXEVNNSO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999892) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1C.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is CJSIZVAXEVNNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S2/c1-22-20-27-29(21-23(22)2)40-31(32-27)34(14-5-13-33-16-18-39-19-17-33)30(36)25-8-10-26(11-9-25)41(37,38)35-15-12-24-6-3-4-7-28(24)35/h3-4,6-11,20-21H,5,12-19H2,1-2H3.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 590.77 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).