3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C27H27N5O4S — CID 121407492

About 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407492) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 121407492
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OC(CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H27N5O4S/c1-34-23-17-21(25(33)29-27-31-30-26(37-27)20-9-11-28-12-10-20)7-8-22(23)36-24(19-5-3-2-4-6-19)18-32-13-15-35-16-14-32/h2-12,17,24H,13-16,18H2,1H3,(H,29,31,33)
• InChIKey: OERIDQOUXPTARF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407492) is 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OC(CN1CCOCC1)c1ccccc1.

What is the InChIKey of 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is OERIDQOUXPTARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-34-23-17-21(25(33)29-27-31-30-26(37-27)20-9-11-28-12-10-20)7-8-22(23)36-24(19-5-3-2-4-6-19)18-32-13-15-35-16-14-32/h2-12,17,24H,13-16,18H2,1H3,(H,29,31,33).

What are the key properties of 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 517.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).