N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C19H16N4O4S — CID 16820221

About N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16820221) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 16820221
• Molecular Formula: C19H16N4O4S
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.09
• IUPAC Name: N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccncc1
• InChI: InChI=1S/C19H16N4O4S/c24-17(21-9-12-3-5-20-6-4-12)8-14-10-28-19(22-14)23-18(25)13-1-2-15-16(7-13)27-11-26-15/h1-7,10H,8-9,11H2,(H,21,24)(H,22,23,25)
• InChIKey: YMIAXVVLRYIBSQ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 16820221) is N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccncc1.

What is the InChIKey of N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YMIAXVVLRYIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17(21-9-12-3-5-20-6-4-12)8-14-10-28-19(22-14)23-18(25)13-1-2-15-16(7-13)27-11-26-15/h1-7,10H,8-9,11H2,(H,21,24)(H,22,23,25).

What are the key properties of N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16820221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).