2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide

C21H30N6O2S — CID 78834719

IUPAC2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1CC(C)C
InChIInChI=1S/C21H30N6O2S/c1-13(2)12-26-18(23-24-21(26)30-6)8-7-9-22-20(28)17-10-14(3)27(16(17)5)19-11-15(4)29-25-19/h10-11,13H,7-9,12H2,1-6H3,(H,22,28)
InChIKeyPEULYYGIEAMBCM-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.72
Rot. Bonds9

About 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide (PubChem CID 78834719) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide
PubChem CID78834719
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1CC(C)C
InChIInChI=1S/C21H30N6O2S/c1-13(2)12-26-18(23-24-21(26)30-6)8-7-9-22-20(28)17-10-14(3)27(16(17)5)19-11-15(4)29-25-19/h10-11,13H,7-9,12H2,1-6H3,(H,22,28)
InChIKeyPEULYYGIEAMBCM-UHFFFAOYSA-N
XLogP3.72
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900721
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55434902
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 119548480
2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 112841656

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide (CID 78834719) is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide is CSc1nnc(CCCNC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1CC(C)C.
What is the InChIKey of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide?
The InChIKey is PEULYYGIEAMBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-13(2)12-26-18(23-24-21(26)30-6)8-7-9-22-20(28)17-10-14(3)27(16(17)5)19-11-15(4)29-25-19/h10-11,13H,7-9,12H2,1-6H3,(H,22,28).
What are the key properties of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 78834719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).