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

C20H21N3O5S — CID 56559347

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

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide (PubChem CID 56559347) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide
• PubChem CID: 56559347
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide
• SMILES: O=C(CSc1ncccc1C(=O)NC1CCCOC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O5S/c24-18(22-13-5-6-16-17(9-13)28-12-27-16)11-29-20-15(4-1-7-21-20)19(25)23-14-3-2-8-26-10-14/h1,4-7,9,14H,2-3,8,10-12H2,(H,22,24)(H,23,25)
• InChIKey: PRVGVBPHOMCMNL-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide (CID 56559347) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NC1CCCOC1)Nc1ccc2c(c1)OCO2.

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

The InChIKey is PRVGVBPHOMCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-18(22-13-5-6-16-17(9-13)28-12-27-16)11-29-20-15(4-1-7-21-20)19(25)23-14-3-2-8-26-10-14/h1,4-7,9,14H,2-3,8,10-12H2,(H,22,24)(H,23,25).

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

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 56559347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).