N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide

C31H36N4O5S2 — CID 43960354

About N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960354) has the molecular formula C31H36N4O5S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43960354
• Molecular Formula: C31H36N4O5S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C31H36N4O5S2/c1-5-33(6-2)19-20-35(31-32-28-26(39-3)15-16-27(40-4)29(28)41-31)30(36)23-11-13-25(14-12-23)42(37,38)34-18-17-22-9-7-8-10-24(22)21-34/h7-16H,5-6,17-21H2,1-4H3
• InChIKey: JAQYFFWAOJSVEW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43960354) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is JAQYFFWAOJSVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S2/c1-5-33(6-2)19-20-35(31-32-28-26(39-3)15-16-27(40-4)29(28)41-31)30(36)23-11-13-25(14-12-23)42(37,38)34-18-17-22-9-7-8-10-24(22)21-34/h7-16H,5-6,17-21H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 608.79 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).