N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide

C29H31ClN4O4S2 — CID 43995037

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43995037) has the molecular formula C29H31ClN4O4S2 and a molecular weight of 599.18 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43995037
• Molecular Formula: C29H31ClN4O4S2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12
• InChI: InChI=1S/C29H31ClN4O4S2/c1-32(2)17-7-18-33(29-31-26-25(38-3)16-15-23(30)27(26)39-29)28(35)21-11-13-22(14-12-21)40(36,37)34-19-6-9-20-8-4-5-10-24(20)34/h4-5,8,10-16H,6-7,9,17-19H2,1-3H3
• InChIKey: NGDUFKZLTJJNBN-UHFFFAOYSA-N
• XLogP: 5.70
• 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	599.18
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide (CID 43995037) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide?

The InChIKey is NGDUFKZLTJJNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S2/c1-32(2)17-7-18-33(29-31-26-25(38-3)16-15-23(30)27(26)39-29)28(35)21-11-13-22(14-12-21)40(36,37)34-19-6-9-20-8-4-5-10-24(20)34/h4-5,8,10-16H,6-7,9,17-19H2,1-3H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 599.18 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).