methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

C22H27N5O3S — CID 25293594

IUPACmethyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1cc(C)nn1C
InChIInChI=1S/C22H27N5O3S/c1-13-7-9-27(10-8-13)12-15-5-6-16-18(19(22(29)30-4)31-21(16)23-15)24-20(28)17-11-14(2)25-26(17)3/h5-6,11,13H,7-10,12H2,1-4H3,(H,24,28)
InChIKeyCFEOOEALYPCRAV-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.61
Rot. Bonds5

About methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 25293594) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID25293594
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Namemethyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1cc(C)nn1C
InChIInChI=1S/C22H27N5O3S/c1-13-7-9-27(10-8-13)12-15-5-6-16-18(19(22(29)30-4)31-21(16)23-15)24-20(28)17-11-14(2)25-26(17)3/h5-6,11,13H,7-10,12H2,1-4H3,(H,24,28)
InChIKeyCFEOOEALYPCRAV-UHFFFAOYSA-N
XLogP3.61
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45175893
Methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489124
Methyl 6-[(4-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45190669
Methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45201806
Methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45488982
Methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489098
Methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489106
6-Methyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129908789
Methyl 3-amino-6-(morpholine-4-carbonyl)thieno[2,3-b]pyridine-2-carboxylate
CID 155514034
Ethyl 6-benzyl-2-(1-methyl-5-pyrazolylcarbonylamino)-1-thia-6-aza-4,5,6,7-tetrahydro-3-indenecarboxylate
CID 30851447
Methyl 6-benzyl-2-(1-methyl-3-pyrazolylcarbonylamino)-1-thia-6-aza-4,5,6,7-tetrahydro-3-indenecarboxylate
CID 30851453
Ethyl 5-(2-phenylthiazole-4-carboxamido)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797770

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 25293594) is methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1cc(C)nn1C.
What is the InChIKey of methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is CFEOOEALYPCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13-7-9-27(10-8-13)12-15-5-6-16-18(19(22(29)30-4)31-21(16)23-15)24-20(28)17-11-14(2)25-26(17)3/h5-6,11,13H,7-10,12H2,1-4H3,(H,24,28).
What are the key properties of methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 25293594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).