2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide

C23H25N5OS — CID 55447973

IUPAC2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
SMILESCSCCC(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12
InChIInChI=1S/C23H25N5OS/c1-16-15-19(17(2)28(16)18-9-5-4-6-10-18)23(29)24-20(12-14-30-3)22-26-25-21-11-7-8-13-27(21)22/h4-11,13,15,20H,12,14H2,1-3H3,(H,24,29)
InChIKeyXVCAKYCGMBDWPE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.36
Rot. Bonds7

About 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide

2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide (PubChem CID 55447973) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
PubChem CID55447973
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
SMILESCSCCC(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12
InChIInChI=1S/C23H25N5OS/c1-16-15-19(17(2)28(16)18-9-5-4-6-10-18)23(29)24-20(12-14-30-3)22-26-25-21-11-7-8-13-27(21)22/h4-11,13,15,20H,12,14H2,1-3H3,(H,24,29)
InChIKeyXVCAKYCGMBDWPE-UHFFFAOYSA-N
XLogP4.36
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55444841
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
CID 118985688
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99871339
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-propan-2-ylindole-4-carboxamide
CID 125372205

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide (CID 55447973) is 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide is CSCCC(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12.
What is the InChIKey of 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide?
The InChIKey is XVCAKYCGMBDWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16-15-19(17(2)28(16)18-9-5-4-6-10-18)23(29)24-20(12-14-30-3)22-26-25-21-11-7-8-13-27(21)22/h4-11,13,15,20H,12,14H2,1-3H3,(H,24,29).
What are the key properties of 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide?
2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 55447973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).