4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one

C22H26N4O2S — CID 5309798

IUPAC4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESCc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1
InChIInChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)25-9-8-24(12-17(25)4)19(27)13-26-22(28)20-15(2)11-16(3)23-21(20)29-26/h5-7,10-11,17H,8-9,12-13H2,1-4H3
InChIKeyPITXGJWJCXVBHV-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.12
Rot. Bonds3

About 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one

4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one (PubChem CID 5309798) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
PubChem CID5309798
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESCc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1
InChIInChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)25-9-8-24(12-17(25)4)19(27)13-26-22(28)20-15(2)11-16(3)23-21(20)29-26/h5-7,10-11,17H,8-9,12-13H2,1-4H3
InChIKeyPITXGJWJCXVBHV-UHFFFAOYSA-N
XLogP3.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)-N-propylacetamide
CID 6619971
N-cyclopentyl-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4048808
2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 5308990
2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 5309478
ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 49878590
Isothiazolo(5,4-b)pyridin-3(2H)-one, 2-benzoyl-4,6-dimethyl-
CID 2816721
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4247465
N-(3-chloro-2-methylphenyl)-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4247467
2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)-N-(3-fluorophenyl)acetamide
CID 4247468
N-(4-chlorophenyl)-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4247469
Ethyl 1-[2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperidine-3-carboxylate
CID 5308606
4,6-Dimethyl-2-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 5309471

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The IUPAC name of 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one (CID 5309798) is 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one.
What is the SMILES notation for 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The canonical SMILES for 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one is Cc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1.
What is the InChIKey of 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The InChIKey is PITXGJWJCXVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-6-5-7-18(10-14)25-9-8-24(12-17(25)4)19(27)13-26-22(28)20-15(2)11-16(3)23-21(20)29-26/h5-7,10-11,17H,8-9,12-13H2,1-4H3.
What are the key properties of 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one has a molecular weight of 410.54 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]thiazolo[5,4-b]pyridin-3-one is sourced from PubChem (CID 5309798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).