3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide

C23H28N8O5S — CID 68872118

IUPAC3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3cccc(C(=O)NCCN4CCS(O)(O)CC4)c3)cc21
InChIInChI=1S/C23H28N8O5S/c1-2-31-18-13-19(26-14-17(18)27-22(31)20-21(24)29-36-28-20)35-16-5-3-4-15(12-16)23(32)25-6-7-30-8-10-37(33,34)11-9-30/h3-5,12-14,33-34H,2,6-11H2,1H3,(H2,24,29)(H,25,32)
InChIKeyLURGWHKDUPULCM-UHFFFAOYSA-N
MW528.60 g/mol
LogP2.67
Rot. Bonds8

About 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide

3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide (PubChem CID 68872118) has the molecular formula C23H28N8O5S and a molecular weight of 528.60 g/mol. Its IUPAC name is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide
PubChem CID68872118
Molecular FormulaC23H28N8O5S
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3cccc(C(=O)NCCN4CCS(O)(O)CC4)c3)cc21
InChIInChI=1S/C23H28N8O5S/c1-2-31-18-13-19(26-14-17(18)27-22(31)20-21(24)29-36-28-20)35-16-5-3-4-15(12-16)23(32)25-6-7-30-8-10-37(33,34)11-9-30/h3-5,12-14,33-34H,2,6-11H2,1H3,(H2,24,29)(H,25,32)
InChIKeyLURGWHKDUPULCM-UHFFFAOYSA-N
XLogP2.67
TPSA177.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide?
The IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide (CID 68872118) is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide?
The canonical SMILES for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide is CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(C(=O)NCCN4CCS(O)(O)CC4)c3)cc21.
What is the InChIKey of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide?
The InChIKey is LURGWHKDUPULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O5S/c1-2-31-18-13-19(26-14-17(18)27-22(31)20-21(24)29-36-28-20)35-16-5-3-4-15(12-16)23(32)25-6-7-30-8-10-37(33,34)11-9-30/h3-5,12-14,33-34H,2,6-11H2,1H3,(H2,24,29)(H,25,32).
What are the key properties of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide?
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide has a molecular weight of 528.60 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]benzamide is sourced from PubChem (CID 68872118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).