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

C28H28F2N4O3S2 — CID 43964384

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964384) has the molecular formula C28H28F2N4O3S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964384
• Molecular Formula: C28H28F2N4O3S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.16
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C28H28F2N4O3S2/c1-32(2)14-6-15-33(28-31-26-23(30)17-21(29)18-25(26)38-28)27(35)20-10-12-22(13-11-20)39(36,37)34-16-5-8-19-7-3-4-9-24(19)34/h3-4,7,9-13,17-18H,5-6,8,14-16H2,1-2H3
• InChIKey: WNIRMWMTUYAWRS-UHFFFAOYSA-N
• XLogP: 5.31
• 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	570.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964384) is N-(4,6-difluoro-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-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is WNIRMWMTUYAWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3S2/c1-32(2)14-6-15-33(28-31-26-23(30)17-21(29)18-25(26)38-28)27(35)20-10-12-22(13-11-20)39(36,37)34-16-5-8-19-7-3-4-9-24(19)34/h3-4,7,9-13,17-18H,5-6,8,14-16H2,1-2H3.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 570.69 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).