N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C24H21N3O3S — CID 16939347

About N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 16939347) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 16939347
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCO4)nc12
• InChI: InChI=1S/C24H21N3O3S/c1-15(2)18-6-3-7-21-22(18)26-24(31-21)27(13-16-5-4-10-25-12-16)23(28)17-8-9-19-20(11-17)30-14-29-19/h3-12,15H,13-14H2,1-2H3
• InChIKey: ZRLAQJJEAUHQCD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 16939347) is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCO4)nc12.

What is the InChIKey of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZRLAQJJEAUHQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15(2)18-6-3-7-21-22(18)26-24(31-21)27(13-16-5-4-10-25-12-16)23(28)17-8-9-19-20(11-17)30-14-29-19/h3-12,15H,13-14H2,1-2H3.

What are the key properties of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16939347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).