1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24N6OS — CID 55729163

IUPAC1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCC(c4nc5ccccc5s4)CC3)n21
InChIInChI=1S/C24H24N6OS/c1-15-7-8-19-17(13-15)23(31)28(2)24-27-26-21(30(19)24)14-29-11-9-16(10-12-29)22-25-18-5-3-4-6-20(18)32-22/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyCHMGZXNWQIETOQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.88
Rot. Bonds3

About 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55729163) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55729163
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCC(c4nc5ccccc5s4)CC3)n21
InChIInChI=1S/C24H24N6OS/c1-15-7-8-19-17(13-15)23(31)28(2)24-27-26-21(30(19)24)14-29-11-9-16(10-12-29)22-25-18-5-3-4-6-20(18)32-22/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyCHMGZXNWQIETOQ-UHFFFAOYSA-N
XLogP3.88
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17453612
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25382269
1-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86952062
1-[[benzyl(cyclopropyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60506304
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
CID 60509469
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336689
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727848
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2700135
5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 37266637

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55729163) is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCC(c4nc5ccccc5s4)CC3)n21.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CHMGZXNWQIETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-15-7-8-19-17(13-15)23(31)28(2)24-27-26-21(30(19)24)14-29-11-9-16(10-12-29)22-25-18-5-3-4-6-20(18)32-22/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 444.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55729163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).