(3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone

C21H23N5O3S — CID 125013159

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

(3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone (PubChem CID 125013159) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone
• PubChem CID: 125013159
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone
• SMILES: COc1cccc(C(=O)N2CCO[C@H](c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1
• InChI: InChI=1S/C21H23N5O3S/c1-13-9-16(23-21-25-24-14(2)30-21)11-18(22-13)19-12-26(7-8-29-19)20(27)15-5-4-6-17(10-15)28-3/h4-6,9-11,19H,7-8,12H2,1-3H3,(H,22,23,25)/t19-/m0/s1
• InChIKey: WDGAVQBZVJEEBU-IBGZPJMESA-N
• XLogP: 3.52
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone (CID 125013159) is (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone.

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

The canonical SMILES for (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone is COc1cccc(C(=O)N2CCO[C@H](c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1.

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

The InChIKey is WDGAVQBZVJEEBU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-9-16(23-21-25-24-14(2)30-21)11-18(22-13)19-12-26(7-8-29-19)20(27)15-5-4-6-17(10-15)28-3/h4-6,9-11,19H,7-8,12H2,1-3H3,(H,22,23,25)/t19-/m0/s1.

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

(3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)-[(2S)-2-[6-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]methanone is sourced from PubChem (CID 125013159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).