2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

C20H22N4O4S2 — CID 51044802

About 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 51044802) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 51044802
• Molecular Formula: C20H22N4O4S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc2nc(NC(=O)c3sc(N(CC4CCCO4)C(C)=O)nc3C)sc2c1
• InChI: InChI=1S/C20H22N4O4S2/c1-11-17(30-20(21-11)24(12(2)25)10-14-5-4-8-28-14)18(26)23-19-22-15-7-6-13(27-3)9-16(15)29-19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,22,23,26)
• InChIKey: XOAZUUBOJVHBTQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 51044802) is 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc2nc(NC(=O)c3sc(N(CC4CCCO4)C(C)=O)nc3C)sc2c1.

What is the InChIKey of 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is XOAZUUBOJVHBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11-17(30-20(21-11)24(12(2)25)10-14-5-4-8-28-14)18(26)23-19-22-15-7-6-13(27-3)9-16(15)29-19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,22,23,26).

What are the key properties of 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51044802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).