3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C18H21FN2O2S — CID 46564510

About 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46564510) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 46564510
• Molecular Formula: C18H21FN2O2S
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.13
• IUPAC Name: 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
• SMILES: COc1ccc(CCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1F
• InChI: InChI=1S/C18H21FN2O2S/c1-11-3-6-14-16(9-11)24-18(20-14)21-17(22)8-5-12-4-7-15(23-2)13(19)10-12/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: XOOKOXILGKSTJI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 46564510) is 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is COc1ccc(CCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1F.

What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is XOOKOXILGKSTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-11-3-6-14-16(9-11)24-18(20-14)21-17(22)8-5-12-4-7-15(23-2)13(19)10-12/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,20,21,22).

What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 348.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46564510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).