4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C24H29N5O2S — CID 91822409

IUPAC4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCSCCC(NC(=O)C(CC(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12
InChIInChI=1S/C24H29N5O2S/c1-16(2)14-20(29-15-17-8-4-5-9-18(17)24(29)31)23(30)25-19(11-13-32-3)22-27-26-21-10-6-7-12-28(21)22/h4-10,12,16,19-20H,11,13-15H2,1-3H3,(H,25,30)
InChIKeyXGZMAEMJBHJNTI-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.71
Rot. Bonds9

About 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide

4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 91822409) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID91822409
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCSCCC(NC(=O)C(CC(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12
InChIInChI=1S/C24H29N5O2S/c1-16(2)14-20(29-15-17-8-4-5-9-18(17)24(29)31)23(30)25-19(11-13-32-3)22-27-26-21-10-6-7-12-28(21)22/h4-10,12,16,19-20H,11,13-15H2,1-3H3,(H,25,30)
InChIKeyXGZMAEMJBHJNTI-UHFFFAOYSA-N
XLogP3.71
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 91822409) is 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CSCCC(NC(=O)C(CC(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12.
What is the InChIKey of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is XGZMAEMJBHJNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16(2)14-20(29-15-17-8-4-5-9-18(17)24(29)31)23(30)25-19(11-13-32-3)22-27-26-21-10-6-7-12-28(21)22/h4-10,12,16,19-20H,11,13-15H2,1-3H3,(H,25,30).
What are the key properties of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 451.60 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 91822409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).