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

C22H23N5O2S2 — CID 26011089

IUPACN-[(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
SMILESCSCC[C@@H](NC(=O)c1ccc(OCc2csc(C)n2)cc1)c1nnc2ccccn12
InChIInChI=1S/C22H23N5O2S2/c1-15-23-17(14-31-15)13-29-18-8-6-16(7-9-18)22(28)24-19(10-12-30-2)21-26-25-20-5-3-4-11-27(20)21/h3-9,11,14,19H,10,12-13H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyVOWOPGXEKPXHIP-LJQANCHMSA-N
MW453.59 g/mol
LogP4.30
Rot. Bonds9

About 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

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 (PubChem CID 26011089) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID26011089
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC NameN-[(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
SMILESCSCC[C@@H](NC(=O)c1ccc(OCc2csc(C)n2)cc1)c1nnc2ccccn12
InChIInChI=1S/C22H23N5O2S2/c1-15-23-17(14-31-15)13-29-18-8-6-16(7-9-18)22(28)24-19(10-12-30-2)21-26-25-20-5-3-4-11-27(20)21/h3-9,11,14,19H,10,12-13H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyVOWOPGXEKPXHIP-LJQANCHMSA-N
XLogP4.30
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55444378
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 55453460
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 97247860
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC[C@@H](NC(=O)c1ccc(OCc2csc(C)n2)cc1)c1nnc2ccccn12.
What is the InChIKey of 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?
The InChIKey is VOWOPGXEKPXHIP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-15-23-17(14-31-15)13-29-18-8-6-16(7-9-18)22(28)24-19(10-12-30-2)21-26-25-20-5-3-4-11-27(20)21/h3-9,11,14,19H,10,12-13H2,1-2H3,(H,24,28)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26011089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).