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

C30H34N4O4S2 — CID 43959699

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

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959699) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959699
• Molecular Formula: C30H34N4O4S2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.20
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(OC)cccc2s1
• InChI: InChI=1S/C30H34N4O4S2/c1-4-32(5-2)19-20-34(30-31-28-26(38-3)11-8-12-27(28)39-30)29(35)23-13-15-25(16-14-23)40(36,37)33-18-17-22-9-6-7-10-24(22)21-33/h6-16H,4-5,17-21H2,1-3H3
• InChIKey: USUPLUKXTPWATJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959699) is N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-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-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(OC)cccc2s1.

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

The InChIKey is USUPLUKXTPWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-4-32(5-2)19-20-34(30-31-28-26(38-3)11-8-12-27(28)39-30)29(35)23-13-15-25(16-14-23)40(36,37)33-18-17-22-9-6-7-10-24(22)21-33/h6-16H,4-5,17-21H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 578.76 g/mol, XLogP of 5.04, 10 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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).