1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H20ClN5OS — CID 118010269

IUPAC1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClN5OS/c1-2-22(31)29-8-10-30(11-9-29)23-19-13-20(25)18(14-21(19)27-15-28-23)16-5-3-4-6-17(16)24-26-7-12-32-24/h2-7,12-15H,1,8-11H2
InChIKeyTUYQOFDCZJTCGX-UHFFFAOYSA-N
MW461.98 g/mol
LogP4.91
Rot. Bonds4

About 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010269) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118010269
Molecular FormulaC24H20ClN5OS
Molecular Weight461.98 g/mol
Exact Mass461.11
IUPAC Name1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClN5OS/c1-2-22(31)29-8-10-30(11-9-29)23-19-13-20(25)18(14-21(19)27-15-28-23)16-5-3-4-6-17(16)24-26-7-12-32-24/h2-7,12-15H,1,8-11H2
InChIKeyTUYQOFDCZJTCGX-UHFFFAOYSA-N
XLogP4.91
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 146472812
CID 146472812
CID 25178555
CID 25178555
CID 25179297
CID 25179297
CID 44383764
CID 44383764
CID 147562455
CID 147562455
CID 44383975
CID 44383975
CID 146625242
CID 146625242
CID 129626281
CID 129626281
CID 129626282
CID 129626282
CID 71251097
CID 71251097
CID 118010215
CID 118010215
CID 118019019
CID 118019019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010269) is 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TUYQOFDCZJTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-2-22(31)29-8-10-30(11-9-29)23-19-13-20(25)18(14-21(19)27-15-28-23)16-5-3-4-6-17(16)24-26-7-12-32-24/h2-7,12-15H,1,8-11H2.
What are the key properties of 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 461.98 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).