2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one

C25H27N5OS — CID 66905638

IUPAC2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1
InChIInChI=1S/C25H27N5OS/c1-17-26-21-8-4-3-7-20(21)24(31)30(17)18-9-10-22-23(15-18)32-25(27-22)29-14-11-19(16-29)28-12-5-2-6-13-28/h3-4,7-10,15,19H,2,5-6,11-14,16H2,1H3
InChIKeyLKMRZLPMTGHECM-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.37
Rot. Bonds3

About 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one

2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one (PubChem CID 66905638) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
PubChem CID66905638
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1
InChIInChI=1S/C25H27N5OS/c1-17-26-21-8-4-3-7-20(21)24(31)30(17)18-9-10-22-23(15-18)32-25(27-22)29-14-11-19(16-29)28-12-5-2-6-13-28/h3-4,7-10,15,19H,2,5-6,11-14,16H2,1H3
InChIKeyLKMRZLPMTGHECM-UHFFFAOYSA-N
XLogP4.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one with MolForge

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Related Compounds

ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
CID 66905916
6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
CID 66905757
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methylquinazolin-4-one
CID 11501983
1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]piperidin-3-ol
CID 70705789
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
6-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 46244011
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
4-methyl-2-(4-piperidin-1-ylazepan-1-yl)quinazoline
CID 142905223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one (CID 66905638) is 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1.
What is the InChIKey of 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one?
The InChIKey is LKMRZLPMTGHECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17-26-21-8-4-3-7-20(21)24(31)30(17)18-9-10-22-23(15-18)32-25(27-22)29-14-11-19(16-29)28-12-5-2-6-13-28/h3-4,7-10,15,19H,2,5-6,11-14,16H2,1H3.
What are the key properties of 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one?
2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one has a molecular weight of 445.59 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one is sourced from PubChem (CID 66905638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).