2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole

C24H22ClN5S — CID 123330622

About 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole

2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole (PubChem CID 123330622) has the molecular formula C24H22ClN5S and a molecular weight of 448.00 g/mol. Its IUPAC name is 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole
• PubChem CID: 123330622
• Molecular Formula: C24H22ClN5S
• Molecular Weight: 448.00 g/mol
• Exact Mass: 447.13
• IUPAC Name: 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole
• SMILES: C=CCN1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1
• InChI: InChI=1S/C24H22ClN5S/c1-2-8-29-9-11-30(12-10-29)23-20-14-21(25)19(15-22(20)27-16-28-23)17-5-3-4-6-18(17)24-26-7-13-31-24/h2-7,13-16H,1,8-12H2
• InChIKey: CYHJADMQVDWIIL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 45.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole?

The IUPAC name of 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole (CID 123330622) is 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole?

The canonical SMILES for 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole is C=CCN1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.

What is the InChIKey of 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole?

The InChIKey is CYHJADMQVDWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5S/c1-2-8-29-9-11-30(12-10-29)23-20-14-21(25)19(15-22(20)27-16-28-23)17-5-3-4-6-18(17)24-26-7-13-31-24/h2-7,13-16H,1,8-12H2.

What are the key properties of 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole?

2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole has a molecular weight of 448.00 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 123330622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).