2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C19H17N5O4S2 — CID 4842158

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 4842158) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• PubChem CID: 4842158
• Molecular Formula: C19H17N5O4S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.07
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• SMILES: CCc1nnc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C19H17N5O4S2/c1-2-16-23-24-19(30-16)22-17(26)12-4-3-7-20-18(12)29-9-15(25)21-11-5-6-13-14(8-11)28-10-27-13/h3-8H,2,9-10H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: CKKUDZDAYYWNJP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 4842158) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is CCc1nnc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)s1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The InChIKey is CKKUDZDAYYWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-2-16-23-24-19(30-16)22-17(26)12-4-3-7-20-18(12)29-9-15(25)21-11-5-6-13-14(8-11)28-10-27-13/h3-8H,2,9-10H2,1H3,(H,21,25)(H,22,24,26).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 4842158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).