4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C29H33ClN4O4S2 — CID 44929661

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929661) has the molecular formula C29H33ClN4O4S2 and a molecular weight of 601.19 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44929661
• Molecular Formula: C29H33ClN4O4S2
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.16
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1.Cl
• InChI: InChI=1S/C29H32N4O4S2.ClH/c1-31(2)17-7-18-32(29-30-25-16-13-23(37-3)20-27(25)38-29)28(34)22-11-14-24(15-12-22)39(35,36)33-19-6-9-21-8-4-5-10-26(21)33;/h4-5,8,10-16,20H,6-7,9,17-19H2,1-3H3;1H
• InChIKey: JNZGCBJCYPDOMU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929661) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1.Cl.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is JNZGCBJCYPDOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2.ClH/c1-31(2)17-7-18-32(29-30-25-16-13-23(37-3)20-27(25)38-29)28(34)22-11-14-24(15-12-22)39(35,36)33-19-6-9-21-8-4-5-10-26(21)33;/h4-5,8,10-16,20H,6-7,9,17-19H2,1-3H3;1H.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 601.19 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).