1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide

C20H21ClN8O4S — CID 155418304

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide (PubChem CID 155418304) has the molecular formula C20H21ClN8O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
• PubChem CID: 155418304
• Molecular Formula: C20H21ClN8O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.11
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
• SMILES: COc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(Cl)cn3)n2Cc2ccno2)n1
• InChI: InChI=1S/C20H21ClN8O4S/c1-12(17(32-3)18-22-9-13(21)10-23-18)34(30)28-20-27-26-19(15-5-4-6-16(25-15)31-2)29(20)11-14-7-8-24-33-14/h4-10,12,17H,11H2,1-3H3,(H,27,28)
• InChIKey: UJOZEBXRINDGQY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 142.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide (CID 155418304) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide is COc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(Cl)cn3)n2Cc2ccno2)n1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?

The InChIKey is UJOZEBXRINDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O4S/c1-12(17(32-3)18-22-9-13(21)10-23-18)34(30)28-20-27-26-19(15-5-4-6-16(25-15)31-2)29(20)11-14-7-8-24-33-14/h4-10,12,17H,11H2,1-3H3,(H,27,28).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide has a molecular weight of 504.96 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 155418304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).