N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

C23H28N6O2S — CID 28542655

IUPACN-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3ccccc3C(=O)NC3CCCC3)c(C)n2n1
InChIInChI=1S/C23H28N6O2S/c1-14-17(15(2)29-22(24-14)27-23(28-29)32-3)12-13-20(30)26-19-11-7-6-10-18(19)21(31)25-16-8-4-5-9-16/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyKHHSSDVZRQIHDA-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.71
Rot. Bonds7

About N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (PubChem CID 28542655) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
PubChem CID28542655
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC NameN-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3ccccc3C(=O)NC3CCCC3)c(C)n2n1
InChIInChI=1S/C23H28N6O2S/c1-14-17(15(2)29-22(24-14)27-23(28-29)32-3)12-13-20(30)26-19-11-7-6-10-18(19)21(31)25-16-8-4-5-9-16/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyKHHSSDVZRQIHDA-UHFFFAOYSA-N
XLogP3.71
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 55737763
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethylphenyl)propanamide
CID 7603292
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 16562121
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)-N-quinolin-3-ylpropanamide
CID 18146528
N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 120603731
N-cyclopentyl-2-[(2-methylsulfanylacetyl)amino]benzamide
CID 26084225
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24667649
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-ethylbenzamide
CID 35305549
3-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-pyrrolidin-1-ylbenzamide
CID 30755821
N-cyclopropyl-2-[3-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)propanoylamino]benzamide
CID 135910023
2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 60540363

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?
The IUPAC name of N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (CID 28542655) is N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.
What is the SMILES notation for N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?
The canonical SMILES for N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3C(=O)NC3CCCC3)c(C)n2n1.
What is the InChIKey of N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?
The InChIKey is KHHSSDVZRQIHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14-17(15(2)29-22(24-14)27-23(28-29)32-3)12-13-20(30)26-19-11-7-6-10-18(19)21(31)25-16-8-4-5-9-16/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?
N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide has a molecular weight of 452.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is sourced from PubChem (CID 28542655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).