N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

C25H25N3O3S2 — CID 41319190

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41319190) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 41319190
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12
• InChI: InChI=1S/C25H25N3O3S2/c1-16(2)33(30,31)21-9-5-8-20(13-21)24(29)28(15-19-7-6-12-26-14-19)25-27-22-17(3)10-11-18(4)23(22)32-25/h5-14,16H,15H2,1-4H3
• InChIKey: CRAZCRJPSNGPJL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 41319190) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12.

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

The InChIKey is CRAZCRJPSNGPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16(2)33(30,31)21-9-5-8-20(13-21)24(29)28(15-19-7-6-12-26-14-19)25-27-22-17(3)10-11-18(4)23(22)32-25/h5-14,16H,15H2,1-4H3.

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 479.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41319190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).