methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate

C18H19N5O3S — CID 32520640

IUPACmethyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C18H19N5O3S/c1-26-17(24)15-13(7-10-27-15)19-18(25)22-8-4-5-12(11-22)16-21-20-14-6-2-3-9-23(14)16/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,19,25)/t12-/m1/s1
InChIKeySPKPOIIYFSIADW-GFCCVEGCSA-N
MW385.45 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 32520640) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID32520640
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Namemethyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C18H19N5O3S/c1-26-17(24)15-13(7-10-27-15)19-18(25)22-8-4-5-12(11-22)16-21-20-14-6-2-3-9-23(14)16/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,19,25)/t12-/m1/s1
InChIKeySPKPOIIYFSIADW-GFCCVEGCSA-N
XLogP2.99
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

3-{[(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylic acid
CID 2768093
4-(4-Methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(3-pyridinylmethyl)butanamide
CID 20904552
Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
4-(4-Ethyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(3-pyridinylmethyl)butanamide
CID 6626039
4-(5-Oxo-4-propyl-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(3-pyridinylmethyl)butanamide
CID 20904692
2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 71704597
Methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]thiophene-2-carboxylate
CID 20892702
3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 50743136
3-(5-Oxo-4-propyl-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(4-pyridinylmethyl)propanamide
CID 50743154
3-(4-Isobutyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(4-pyridinylmethyl)propanamide
CID 50743164
methyl 3-({[4-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}amino)thiophene-2-carboxylate
CID 53161169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 32520640) is methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1.
What is the InChIKey of methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is SPKPOIIYFSIADW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-26-17(24)15-13(7-10-27-15)19-18(25)22-8-4-5-12(11-22)16-21-20-14-6-2-3-9-23(14)16/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,19,25)/t12-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 32520640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).