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

C24H22ClN5S — CID 123330622

IUPAC2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole
SMILESC=CCN1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1
InChIInChI=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
InChIKeyCYHJADMQVDWIIL-UHFFFAOYSA-N
MW448.00 g/mol
LogP5.38
Rot. Bonds5

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 Name2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole
PubChem CID123330622
Molecular FormulaC24H22ClN5S
Molecular Weight448.00 g/mol
Exact Mass447.13
IUPAC Name2-[2-[6-chloro-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-7-yl]phenyl]-1,3-thiazole
SMILESC=CCN1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1
InChIInChI=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
InChIKeyCYHJADMQVDWIIL-UHFFFAOYSA-N
XLogP5.38
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).