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

C20H28N6OS2 — CID 78900721

IUPAC2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)n(-c3nccs3)c2C)n1CC(C)C
InChIInChI=1S/C20H28N6OS2/c1-13(2)12-25-17(23-24-20(25)28-5)7-6-8-21-18(27)16-11-14(3)26(15(16)4)19-22-9-10-29-19/h9-11,13H,6-8,12H2,1-5H3,(H,21,27)
InChIKeyGHLTZGDPHFDPLP-UHFFFAOYSA-N
MW432.62 g/mol
LogP3.88
Rot. Bonds9

About 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

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 (PubChem CID 78900721) has the molecular formula C20H28N6OS2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78900721
Molecular FormulaC20H28N6OS2
Molecular Weight432.62 g/mol
Exact Mass432.18
IUPAC Name2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)n(-c3nccs3)c2C)n1CC(C)C
InChIInChI=1S/C20H28N6OS2/c1-13(2)12-25-17(23-24-20(25)28-5)7-6-8-21-18(27)16-11-14(3)26(15(16)4)19-22-9-10-29-19/h9-11,13H,6-8,12H2,1-5H3,(H,21,27)
InChIKeyGHLTZGDPHFDPLP-UHFFFAOYSA-N
XLogP3.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nnc(CCCNC(=O)c2cc(C)n(-c3nccs3)c2C)n1CC(C)C.
What is the InChIKey of 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?
The InChIKey is GHLTZGDPHFDPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS2/c1-13(2)12-25-17(23-24-20(25)28-5)7-6-8-21-18(27)16-11-14(3)26(15(16)4)19-22-9-10-29-19/h9-11,13H,6-8,12H2,1-5H3,(H,21,27).
What are the key properties of 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?
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 has a molecular weight of 432.62 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78900721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).