N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

C27H22FN5O4S — CID 46132595

About N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (PubChem CID 46132595) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• PubChem CID: 46132595
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• SMILES: Cc1nc2scc(CC(=O)NCc3ccc4c(c3)OCO4)n2c(=O)c1-c1cc(C)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C27H22FN5O4S/c1-15-8-21(31-33(15)19-5-3-4-18(28)10-19)25-16(2)30-27-32(26(25)35)20(13-38-27)11-24(34)29-12-17-6-7-22-23(9-17)37-14-36-22/h3-10,13H,11-12,14H2,1-2H3,(H,29,34)
• InChIKey: NLVGMYSFPJSQAG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (CID 46132595) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is Cc1nc2scc(CC(=O)NCc3ccc4c(c3)OCO4)n2c(=O)c1-c1cc(C)n(-c2cccc(F)c2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The InChIKey is NLVGMYSFPJSQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c1-15-8-21(31-33(15)19-5-3-4-18(28)10-19)25-16(2)30-27-32(26(25)35)20(13-38-27)11-24(34)29-12-17-6-7-22-23(9-17)37-14-36-22/h3-10,13H,11-12,14H2,1-2H3,(H,29,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide has a molecular weight of 531.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 46132595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).