6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one

C21H21N5OS — CID 21064921

IUPAC6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(N3CCCCC3)cc2CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H21N5OS/c27-20-23-18-5-4-17(25-10-2-1-3-11-25)12-16(18)13-26(20)21-24-19(14-28-21)15-6-8-22-9-7-15/h4-9,12,14H,1-3,10-11,13H2,(H,23,27)
InChIKeyBDCHWOHWASTUDA-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.75
Rot. Bonds3

About 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one

6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 21064921) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one
PubChem CID21064921
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(N3CCCCC3)cc2CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H21N5OS/c27-20-23-18-5-4-17(25-10-2-1-3-11-25)12-16(18)13-26(20)21-24-19(14-28-21)15-6-8-22-9-7-15/h4-9,12,14H,1-3,10-11,13H2,(H,23,27)
InChIKeyBDCHWOHWASTUDA-UHFFFAOYSA-N
XLogP4.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

3-[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 99600302
6-pyrrolidin-1-yl-3,4-dihydro-1H-quinazolin-2-one
CID 168515878
5-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 23363883
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one
CID 142837553
6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 9343816
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053764
1-methyl-5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3H-indol-2-one
CID 9420001
2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
CID 175660209
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351

Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one (CID 21064921) is 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(N3CCCCC3)cc2CN1c1nc(-c2ccncc2)cs1.
What is the InChIKey of 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one?
The InChIKey is BDCHWOHWASTUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c27-20-23-18-5-4-17(25-10-2-1-3-11-25)12-16(18)13-26(20)21-24-19(14-28-21)15-6-8-22-9-7-15/h4-9,12,14H,1-3,10-11,13H2,(H,23,27).
What are the key properties of 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one?
6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 391.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 21064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).