N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C23H22ClN5OS2 — CID 68949792

About N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68949792) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
• PubChem CID: 68949792
• Molecular Formula: C23H22ClN5OS2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
• SMILES: CN1CCC(Oc2cccc3ncnc(Nc4ccc(Sc5nccs5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C23H22ClN5OS2/c1-29-10-7-16(8-11-29)30-19-4-2-3-18-21(19)22(27-14-26-18)28-15-5-6-20(17(24)13-15)32-23-25-9-12-31-23/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H,26,27,28)
• InChIKey: CVCUDLYMERWIRO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68949792) is N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(Sc5nccs5)c(Cl)c4)c23)CC1.

What is the InChIKey of N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?

The InChIKey is CVCUDLYMERWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-29-10-7-16(8-11-29)30-19-4-2-3-18-21(19)22(27-14-26-18)28-15-5-6-20(17(24)13-15)32-23-25-9-12-31-23/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H,26,27,28).

What are the key properties of N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?

N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 484.05 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68949792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).