methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol

C20H25N5O3S — CID 143370841

About methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol

methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol (PubChem CID 143370841) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol.

Molecular Properties

• Compound Name: methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol
• PubChem CID: 143370841
• Molecular Formula: C20H25N5O3S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.17
• IUPAC Name: methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol
• SMILES: COC(O)C1C=CCC(c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)=CN1
• InChI: InChI=1S/C20H25N5O3S/c1-27-19(26)16-4-2-3-14(12-22-16)17-13-23-20(29-17)24-18-11-15(5-6-21-18)25-7-9-28-10-8-25/h2,4-6,11-13,16,19,22,26H,3,7-10H2,1H3,(H,21,23,24)
• InChIKey: WLONHMSJWCXBFW-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 91.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol?

The IUPAC name of methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol (CID 143370841) is methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol.

What is the SMILES notation for methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol?

The canonical SMILES for methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol is COC(O)C1C=CCC(c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)=CN1.

What is the InChIKey of methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol?

The InChIKey is WLONHMSJWCXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-27-19(26)16-4-2-3-14(12-22-16)17-13-23-20(29-17)24-18-11-15(5-6-21-18)25-7-9-28-10-8-25/h2,4-6,11-13,16,19,22,26H,3,7-10H2,1H3,(H,21,23,24).

What are the key properties of methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol?

methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol has a molecular weight of 415.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy-[6-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-2,5-dihydro-1H-azepin-2-yl]methanol is sourced from PubChem (CID 143370841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).