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

C20H19N3O2S2 — CID 42171143

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

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 42171143) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
• PubChem CID: 42171143
• Molecular Formula: C20H19N3O2S2
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.09
• IUPAC Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
• SMILES: Cc1csc(SCC(=O)NC[C@H]2Cc3cccc(-c4cccnc4)c3O2)n1
• InChI: InChI=1S/C20H19N3O2S2/c1-13-11-26-20(23-13)27-12-18(24)22-10-16-8-14-4-2-6-17(19(14)25-16)15-5-3-7-21-9-15/h2-7,9,11,16H,8,10,12H2,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: IBVGHBCMSKSYOX-MRXNPFEDSA-N
• XLogP: 3.73
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 42171143) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-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-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is Cc1csc(SCC(=O)NC[C@H]2Cc3cccc(-c4cccnc4)c3O2)n1.

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

The InChIKey is IBVGHBCMSKSYOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13-11-26-20(23-13)27-12-18(24)22-10-16-8-14-4-2-6-17(19(14)25-16)15-5-3-7-21-9-15/h2-7,9,11,16H,8,10,12H2,1H3,(H,22,24)/t16-/m1/s1.

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

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 397.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 42171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).