3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide

C24H22N4O3S — CID 121407489

About 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide

3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide (PubChem CID 121407489) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 121407489
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
• SMILES: COc1cc(C(=O)Nc2nnc(-c3ccnc(C)c3)s2)ccc1O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C24H22N4O3S/c1-15-13-19(11-12-25-15)23-27-28-24(32-23)26-22(29)18-9-10-20(21(14-18)30-3)31-16(2)17-7-5-4-6-8-17/h4-14,16H,1-3H3,(H,26,28,29)/t16-/m0/s1
• InChIKey: QAUFWTBGWKZXOP-INIZCTEOSA-N
• XLogP: 5.31
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide (CID 121407489) is 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide is COc1cc(C(=O)Nc2nnc(-c3ccnc(C)c3)s2)ccc1O[C@@H](C)c1ccccc1.

What is the InChIKey of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is QAUFWTBGWKZXOP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-13-19(11-12-25-15)23-27-28-24(32-23)26-22(29)18-9-10-20(21(14-18)30-3)31-16(2)17-7-5-4-6-8-17/h4-14,16H,1-3H3,(H,26,28,29)/t16-/m0/s1.

What are the key properties of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide?

3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 446.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 121407489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).