methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate

C20H23N5O4S — CID 46286689

IUPACmethyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOCc1nc2cccnc2n1C1CCN(C(=O)Nc2ccsc2C(=O)OC)CC1
InChIInChI=1S/C20H23N5O4S/c1-28-12-16-22-15-4-3-8-21-18(15)25(16)13-5-9-24(10-6-13)20(27)23-14-7-11-30-17(14)19(26)29-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,23,27)
InChIKeyVQJMFJJYYFJGFH-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 46286689) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID46286689
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Namemethyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOCc1nc2cccnc2n1C1CCN(C(=O)Nc2ccsc2C(=O)OC)CC1
InChIInChI=1S/C20H23N5O4S/c1-28-12-16-22-15-4-3-8-21-18(15)25(16)13-5-9-24(10-6-13)20(27)23-14-7-11-30-17(14)19(26)29-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,23,27)
InChIKeyVQJMFJJYYFJGFH-UHFFFAOYSA-N
XLogP3.29
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 46286689) is methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate is COCc1nc2cccnc2n1C1CCN(C(=O)Nc2ccsc2C(=O)OC)CC1.
What is the InChIKey of methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is VQJMFJJYYFJGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-28-12-16-22-15-4-3-8-21-18(15)25(16)13-5-9-24(10-6-13)20(27)23-14-7-11-30-17(14)19(26)29-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 46286689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).