1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea

C21H17N7O3 — CID 87534736

IUPAC1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nnc(-c3ccncc3)o2)c(-c2cncc(C=O)c2)cn1
InChIInChI=1S/C21H17N7O3/c1-2-24-21(30)26-18-8-16(17(11-25-18)15-7-13(12-29)9-23-10-15)20-28-27-19(31-20)14-3-5-22-6-4-14/h3-12H,2H2,1H3,(H2,24,25,26,30)
InChIKeyOPAYXYWWADAOPS-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea

1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea (PubChem CID 87534736) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea
PubChem CID87534736
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nnc(-c3ccncc3)o2)c(-c2cncc(C=O)c2)cn1
InChIInChI=1S/C21H17N7O3/c1-2-24-21(30)26-18-8-16(17(11-25-18)15-7-13(12-29)9-23-10-15)20-28-27-19(31-20)14-3-5-22-6-4-14/h3-12H,2H2,1H3,(H2,24,25,26,30)
InChIKeyOPAYXYWWADAOPS-UHFFFAOYSA-N
XLogP3.21
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[5-[5-(hydrazinecarbonyl)-3-pyridinyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea
CID 67289083
methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate
CID 123621334
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
1-ethyl-3-[5-[5-[5-(1-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 67290564
N-[4-(5-formyl-3-pyridinyl)-2-pyridinyl]propanamide
CID 166785712
1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea
CID 88966670
N-cyclohexyl-2-[2-(ethylcarbamoylamino)-5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 68640230
ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
CID 67057296
1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68641297
1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68640439
1-[5-[5-[5-[amino(cyclohexyl)methyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 77260260
1-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
CID 67289547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea (CID 87534736) is 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nnc(-c3ccncc3)o2)c(-c2cncc(C=O)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea?
The InChIKey is OPAYXYWWADAOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-2-24-21(30)26-18-8-16(17(11-25-18)15-7-13(12-29)9-23-10-15)20-28-27-19(31-20)14-3-5-22-6-4-14/h3-12H,2H2,1H3,(H2,24,25,26,30).
What are the key properties of 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea?
1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea has a molecular weight of 415.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 87534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).