1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one

C21H17N5OS — CID 118736907

IUPAC1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIInChI=1S/C21H17N5OS/c27-20-2-1-9-26(20)16-6-4-15(5-7-16)25-21-17-10-14(19-11-22-13-28-19)3-8-18(17)23-12-24-21/h3-8,10-13H,1-2,9H2,(H,23,24,25)
InChIKeyJSPUEGWBSKAOJC-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.62
Rot. Bonds4

About 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one

1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one (PubChem CID 118736907) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one
PubChem CID118736907
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIInChI=1S/C21H17N5OS/c27-20-2-1-9-26(20)16-6-4-15(5-7-16)25-21-17-10-14(19-11-22-13-28-19)3-8-18(17)23-12-24-21/h3-8,10-13H,1-2,9H2,(H,23,24,25)
InChIKeyJSPUEGWBSKAOJC-UHFFFAOYSA-N
XLogP4.62
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one (CID 118736907) is 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1.
What is the InChIKey of 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one?
The InChIKey is JSPUEGWBSKAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-20-2-1-9-26(20)16-6-4-15(5-7-16)25-21-17-10-14(19-11-22-13-28-19)3-8-18(17)23-12-24-21/h3-8,10-13H,1-2,9H2,(H,23,24,25).
What are the key properties of 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one?
1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one has a molecular weight of 387.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118736907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).