[(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone

C22H25N5O3S — CID 125021896

About [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone

[(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone (PubChem CID 125021896) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone
• PubChem CID: 125021896
• Molecular Formula: C22H25N5O3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.17
• IUPAC Name: [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone
• SMILES: CCc1nnc(Nc2cccc([C@@H]3CN(C(=O)c4cccc(C)c4OC)CCO3)n2)s1
• InChI: InChI=1S/C22H25N5O3S/c1-4-19-25-26-22(31-19)24-18-10-6-9-16(23-18)17-13-27(11-12-30-17)21(28)15-8-5-7-14(2)20(15)29-3/h5-10,17H,4,11-13H2,1-3H3,(H,23,24,26)/t17-/m0/s1
• InChIKey: YNBWJLSXHJRNDB-KRWDZBQOSA-N
• XLogP: 3.77
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone?

The IUPAC name of [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone (CID 125021896) is [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone.

What is the SMILES notation for [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone?

The canonical SMILES for [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone is CCc1nnc(Nc2cccc([C@@H]3CN(C(=O)c4cccc(C)c4OC)CCO3)n2)s1.

What is the InChIKey of [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone?

The InChIKey is YNBWJLSXHJRNDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-19-25-26-22(31-19)24-18-10-6-9-16(23-18)17-13-27(11-12-30-17)21(28)15-8-5-7-14(2)20(15)29-3/h5-10,17H,4,11-13H2,1-3H3,(H,23,24,26)/t17-/m0/s1.

What are the key properties of [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone?

[(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone has a molecular weight of 439.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]-(2-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 125021896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).