N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide

C22H20N4O3S — CID 20867615

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESO=C(CCc1nc2cccnc2n1Cc1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O3S/c27-21(24-12-15-5-6-18-19(11-15)29-14-28-18)8-7-20-25-17-4-1-9-23-22(17)26(20)13-16-3-2-10-30-16/h1-6,9-11H,7-8,12-14H2,(H,24,27)
InChIKeySXDKWUSUQIIUHV-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.52
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 20867615) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID20867615
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESO=C(CCc1nc2cccnc2n1Cc1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O3S/c27-21(24-12-15-5-6-18-19(11-15)29-14-28-18)8-7-20-25-17-4-1-9-23-22(17)26(20)13-16-3-2-10-30-16/h1-6,9-11H,7-8,12-14H2,(H,24,27)
InChIKeySXDKWUSUQIIUHV-UHFFFAOYSA-N
XLogP3.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide (CID 20867615) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide is O=C(CCc1nc2cccnc2n1Cc1cccs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is SXDKWUSUQIIUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-21(24-12-15-5-6-18-19(11-15)29-14-28-18)8-7-20-25-17-4-1-9-23-22(17)26(20)13-16-3-2-10-30-16/h1-6,9-11H,7-8,12-14H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 420.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 20867615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).