N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C30H34N4O4S2 — CID 43959782

About N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959782) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959782
• Molecular Formula: C30H34N4O4S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.20
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12
• InChI: InChI=1S/C30H34N4O4S2/c1-4-32(5-2)20-21-33(30-31-28-26(38-6-3)12-9-13-27(28)39-30)29(35)23-14-16-24(17-15-23)40(36,37)34-19-18-22-10-7-8-11-25(22)34/h7-17H,4-6,18-21H2,1-3H3
• InChIKey: VFUOAJNBAZACSL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959782) is N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is VFUOAJNBAZACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-4-32(5-2)20-21-33(30-31-28-26(38-6-3)12-9-13-27(28)39-30)29(35)23-14-16-24(17-15-23)40(36,37)34-19-18-22-10-7-8-11-25(22)34/h7-17H,4-6,18-21H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 578.76 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).