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

C29H32N4O3S2 — CID 24892680

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 24892680) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 24892680
• Molecular Formula: C29H32N4O3S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.19
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12
• InChI: InChI=1S/C29H32N4O3S2/c1-21-9-6-13-26-27(21)30-29(37-26)32(19-8-18-31(2)3)28(34)23-14-16-24(17-15-23)38(35,36)33-20-7-11-22-10-4-5-12-25(22)33/h4-6,9-10,12-17H,7-8,11,18-20H2,1-3H3
• InChIKey: NXSKVPNAJUQWSP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 24892680) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.

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

The InChIKey is NXSKVPNAJUQWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S2/c1-21-9-6-13-26-27(21)30-29(37-26)32(19-8-18-31(2)3)28(34)23-14-16-24(17-15-23)38(35,36)33-20-7-11-22-10-4-5-12-25(22)33/h4-6,9-10,12-17H,7-8,11,18-20H2,1-3H3.

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 548.73 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 24892680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).