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

C30H34N4O3S2 — CID 43964191

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964191) has the molecular formula C30H34N4O3S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964191
• Molecular Formula: C30H34N4O3S2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1
• InChI: InChI=1S/C30H34N4O3S2/c1-21-19-22(2)28-27(20-21)38-30(31-28)33(17-8-16-32(3)4)29(35)24-12-14-25(15-13-24)39(36,37)34-18-7-10-23-9-5-6-11-26(23)34/h5-6,9,11-15,19-20H,7-8,10,16-18H2,1-4H3
• InChIKey: LEPTVFPWEOFQLG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	5.65
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43964191) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1.

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

The InChIKey is LEPTVFPWEOFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S2/c1-21-19-22(2)28-27(20-21)38-30(31-28)33(17-8-16-32(3)4)29(35)24-12-14-25(15-13-24)39(36,37)34-18-7-10-23-9-5-6-11-26(23)34/h5-6,9,11-15,19-20H,7-8,10,16-18H2,1-4H3.

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 562.76 g/mol, XLogP of 5.65, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).