3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

C19H22N4O3S — CID 7693038

IUPAC3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc1OC
InChIInChI=1S/C19H22N4O3S/c1-25-15-8-7-13(12-16(15)26-2)19(24)20-14(9-11-27-3)18-22-21-17-6-4-5-10-23(17)18/h4-8,10,12,14H,9,11H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyOTQJYYOUFZJJGO-AWEZNQCLSA-N
MW386.48 g/mol
LogP2.97
Rot. Bonds8

About 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (PubChem CID 7693038) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
PubChem CID7693038
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc1OC
InChIInChI=1S/C19H22N4O3S/c1-25-15-8-7-13(12-16(15)26-2)19(24)20-14(9-11-27-3)18-22-21-17-6-4-5-10-23(17)18/h4-8,10,12,14H,9,11H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyOTQJYYOUFZJJGO-AWEZNQCLSA-N
XLogP2.97
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
methyl 3-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoyl]-5-nitrobenzoate
CID 42921448
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55871432
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 125433752
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 26011089
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (CID 7693038) is 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is COc1ccc(C(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The InChIKey is OTQJYYOUFZJJGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-25-15-8-7-13(12-16(15)26-2)19(24)20-14(9-11-27-3)18-22-21-17-6-4-5-10-23(17)18/h4-8,10,12,14H,9,11H2,1-3H3,(H,20,24)/t14-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide has a molecular weight of 386.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is sourced from PubChem (CID 7693038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).