2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide

C23H21N3O4S — CID 55334512

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 55334512) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
• PubChem CID: 55334512
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
• SMILES: O=C(CSc1ncccc1C(=O)NCCc1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N3O4S/c27-21(26-17-8-9-19-20(13-17)30-15-29-19)14-31-23-18(7-4-11-25-23)22(28)24-12-10-16-5-2-1-3-6-16/h1-9,11,13H,10,12,14-15H2,(H,24,28)(H,26,27)
• InChIKey: APUKYDWZLFJFNY-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide (CID 55334512) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NCCc1ccccc1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide?

The InChIKey is APUKYDWZLFJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-21(26-17-8-9-19-20(13-17)30-15-29-19)14-31-23-18(7-4-11-25-23)22(28)24-12-10-16-5-2-1-3-6-16/h1-9,11,13H,10,12,14-15H2,(H,24,28)(H,26,27).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 55334512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).