4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C31H28N4O3S2 — CID 43966357

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966357) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966357
• Molecular Formula: C31H28N4O3S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc2c1
• InChI: InChI=1S/C31H28N4O3S2/c1-21-17-22(2)29-27(18-21)33-31(39-29)34(20-23-7-5-15-32-19-23)30(36)25-11-13-26(14-12-25)40(37,38)35-16-6-9-24-8-3-4-10-28(24)35/h3-5,7-8,10-15,17-19H,6,9,16,20H2,1-2H3
• InChIKey: AMYJTANRRCRQFJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.30
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966357) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc2c1.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is AMYJTANRRCRQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-21-17-22(2)29-27(18-21)33-31(39-29)34(20-23-7-5-15-32-19-23)30(36)25-11-13-26(14-12-25)40(37,38)35-16-6-9-24-8-3-4-10-28(24)35/h3-5,7-8,10-15,17-19H,6,9,16,20H2,1-2H3.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 568.72 g/mol, XLogP of 6.30, 6 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).