1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide

C23H28N6O2S — CID 17392294

IUPAC1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(C)n2n1
InChIInChI=1S/C23H28N6O2S/c1-15-19(16(2)29-22(24-15)26-23(27-29)32-3)9-10-20(30)28-13-11-17(12-14-28)21(31)25-18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3,(H,25,31)
InChIKeyVXQIOCQGUAAOIS-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide

1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 17392294) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID17392294
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(C)n2n1
InChIInChI=1S/C23H28N6O2S/c1-15-19(16(2)29-22(24-15)26-23(27-29)32-3)9-10-20(30)28-13-11-17(12-14-28)21(31)25-18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3,(H,25,31)
InChIKeyVXQIOCQGUAAOIS-UHFFFAOYSA-N
XLogP3.27
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 30337194
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 31328450
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 24550756
2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27807108
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethylphenyl)propanamide
CID 7603292
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823767
N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 28542655
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-quinolin-3-ylpropanamide
CID 18146528
N-(4-sulfamoylphenyl)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 41446314
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide (CID 17392294) is 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide is CSc1nc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(C)n2n1.
What is the InChIKey of 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is VXQIOCQGUAAOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15-19(16(2)29-22(24-15)26-23(27-29)32-3)9-10-20(30)28-13-11-17(12-14-28)21(31)25-18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3,(H,25,31).
What are the key properties of 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide?
1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 17392294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).