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

C23H28FN5O2S — CID 5308990

IUPAC2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESCc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C23H28FN5O2S/c1-16-14-17(2)26-22-21(16)23(31)29(32-22)15-20(30)25-8-5-9-27-10-12-28(13-11-27)19-7-4-3-6-18(19)24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,25,30)
InChIKeyPKLLVJDRYNEZSO-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.54
Rot. Bonds7

About 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

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 (PubChem CID 5308990) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
PubChem CID5308990
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
SMILESCc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIInChI=1S/C23H28FN5O2S/c1-16-14-17(2)26-22-21(16)23(31)29(32-22)15-20(30)25-8-5-9-27-10-12-28(13-11-27)19-7-4-3-6-18(19)24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,25,30)
InChIKeyPKLLVJDRYNEZSO-UHFFFAOYSA-N
XLogP2.54
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-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
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxo-acetyl]pyrrole-2-carboxamide
CID 130408700
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4247465
N-(2-chloro-4-methylphenyl)-2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetamide
CID 4247466
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1.
What is the InChIKey of 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?
The InChIKey is PKLLVJDRYNEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-16-14-17(2)26-22-21(16)23(31)29(32-22)15-20(30)25-8-5-9-27-10-12-28(13-11-27)19-7-4-3-6-18(19)24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 457.58 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5308990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).