1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea

C25H22N6O5S — CID 135364941

IUPAC1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea
SMILESCS(=O)(=O)Nc1cccc(NC(=O)NC2(C=O)C=CC(Oc3ccc4nncn4c3)c3ccccc32)c1
InChIInChI=1S/C25H22N6O5S/c1-37(34,35)30-18-6-4-5-17(13-18)27-24(33)28-25(15-32)12-11-22(20-7-2-3-8-21(20)25)36-19-9-10-23-29-26-16-31(23)14-19/h2-16,22,30H,1H3,(H2,27,28,33)
InChIKeyOOKYEGFZSGMWLP-UHFFFAOYSA-N
MW518.56 g/mol
LogP3.01
Rot. Bonds7

About 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea

1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea (PubChem CID 135364941) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea.

Molecular Properties

Compound Name1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea
PubChem CID135364941
Molecular FormulaC25H22N6O5S
Molecular Weight518.56 g/mol
Exact Mass518.14
IUPAC Name1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea
SMILESCS(=O)(=O)Nc1cccc(NC(=O)NC2(C=O)C=CC(Oc3ccc4nncn4c3)c3ccccc32)c1
InChIInChI=1S/C25H22N6O5S/c1-37(34,35)30-18-6-4-5-17(13-18)27-24(33)28-25(15-32)12-11-22(20-7-2-3-8-21(20)25)36-19-9-10-23-29-26-16-31(23)14-19/h2-16,22,30H,1H3,(H2,27,28,33)
InChIKeyOOKYEGFZSGMWLP-UHFFFAOYSA-N
XLogP3.01
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea?
The IUPAC name of 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea (CID 135364941) is 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea.
What is the SMILES notation for 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea?
The canonical SMILES for 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea is CS(=O)(=O)Nc1cccc(NC(=O)NC2(C=O)C=CC(Oc3ccc4nncn4c3)c3ccccc32)c1.
What is the InChIKey of 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea?
The InChIKey is OOKYEGFZSGMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-37(34,35)30-18-6-4-5-17(13-18)27-24(33)28-25(15-32)12-11-22(20-7-2-3-8-21(20)25)36-19-9-10-23-29-26-16-31(23)14-19/h2-16,22,30H,1H3,(H2,27,28,33).
What are the key properties of 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea?
1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea has a molecular weight of 518.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-formyl-4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-4H-naphthalen-1-yl]-3-[3-(methanesulfonamido)phenyl]urea is sourced from PubChem (CID 135364941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).