3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide

C22H27N7O2S2 — CID 24550874

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCCCCCc3nc(-c4cccs4)no3)c(C)n2n1
InChIInChI=1S/C22H27N7O2S2/c1-14-16(15(2)29-21(24-14)26-22(27-29)32-3)10-11-18(30)23-12-6-4-5-9-19-25-20(28-31-19)17-8-7-13-33-17/h7-8,13H,4-6,9-12H2,1-3H3,(H,23,30)
InChIKeyDZBPAJDFROILGD-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.04
Rot. Bonds11

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide (PubChem CID 24550874) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
PubChem CID24550874
Molecular FormulaC22H27N7O2S2
Molecular Weight485.64 g/mol
Exact Mass485.17
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCCCCCc3nc(-c4cccs4)no3)c(C)n2n1
InChIInChI=1S/C22H27N7O2S2/c1-14-16(15(2)29-21(24-14)26-22(27-29)32-3)10-11-18(30)23-12-6-4-5-9-19-25-20(28-31-19)17-8-7-13-33-17/h7-8,13H,4-6,9-12H2,1-3H3,(H,23,30)
InChIKeyDZBPAJDFROILGD-UHFFFAOYSA-N
XLogP4.04
TPSA111.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide with MolForge

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Related Compounds

2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
ethyl N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 9144032
2-(2-fluorophenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 24504993
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
CID 24505024
2-(4-methoxyphenyl)sulfanyl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144239
N-(4-phenoxybutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18120241
2-fluoro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144215
N-[2-oxo-2-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentylamino]ethyl]thiophene-2-carboxamide
CID 24550889
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323159
4-methyl-2-thiophen-2-yl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24517351
N-[2-(ethylamino)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119504800
2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid
CID 119241569

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide (CID 24550874) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide is CSc1nc2nc(C)c(CCC(=O)NCCCCCc3nc(-c4cccs4)no3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide?
The InChIKey is DZBPAJDFROILGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-14-16(15(2)29-21(24-14)26-22(27-29)32-3)10-11-18(30)23-12-6-4-5-9-19-25-20(28-31-19)17-8-7-13-33-17/h7-8,13H,4-6,9-12H2,1-3H3,(H,23,30).
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide has a molecular weight of 485.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide is sourced from PubChem (CID 24550874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).