2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C19H18N4O2S2 — CID 45166677

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45166677) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• PubChem CID: 45166677
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• SMILES: Cc1csc(SCC(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)n1
• InChI: InChI=1S/C19H18N4O2S2/c1-12-9-26-19(23-12)27-10-17(24)22-8-15-5-13-3-2-4-16(18(13)25-15)14-6-20-11-21-7-14/h2-4,6-7,9,11,15H,5,8,10H2,1H3,(H,22,24)
• InChIKey: ZCEZXXYOPKIBRD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45166677) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is Cc1csc(SCC(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)n1.

What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The InChIKey is ZCEZXXYOPKIBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12-9-26-19(23-12)27-10-17(24)22-8-15-5-13-3-2-4-16(18(13)25-15)14-6-20-11-21-7-14/h2-4,6-7,9,11,15H,5,8,10H2,1H3,(H,22,24).

What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).