2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H21N5O3S2 — CID 16898576

About 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 16898576) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 16898576
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3cccnc3)cs2)c1
• InChI: InChI=1S/C21H21N5O3S2/c1-14(27)24-16-5-2-6-17(8-16)25-20(29)13-31-21-26-18(12-30-21)9-19(28)23-11-15-4-3-7-22-10-15/h2-8,10,12H,9,11,13H2,1H3,(H,23,28)(H,24,27)(H,25,29)
• InChIKey: ZVNBEBROXPOEKU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 16898576) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3cccnc3)cs2)c1.

What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is ZVNBEBROXPOEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-14(27)24-16-5-2-6-17(8-16)25-20(29)13-31-21-26-18(12-30-21)9-19(28)23-11-15-4-3-7-22-10-15/h2-8,10,12H,9,11,13H2,1H3,(H,23,28)(H,24,27)(H,25,29).

What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 455.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 16898576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).