5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C18H17N7O4S — CID 70693859

IUPAC5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C18H17N7O4S/c1-3-19-18-21-20-14(30-18)9-24-17(26)15-10(2)23-29-16(15)13(22-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyGNUDVCVLSQWNLP-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.52
Rot. Bonds7

About 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70693859) has the molecular formula C18H17N7O4S and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70693859
Molecular FormulaC18H17N7O4S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C18H17N7O4S/c1-3-19-18-21-20-14(30-18)9-24-17(26)15-10(2)23-29-16(15)13(22-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyGNUDVCVLSQWNLP-UHFFFAOYSA-N
XLogP2.52
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70693859) is 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is CCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1.
What is the InChIKey of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is GNUDVCVLSQWNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S/c1-3-19-18-21-20-14(30-18)9-24-17(26)15-10(2)23-29-16(15)13(22-24)8-11-4-6-12(7-5-11)25(27)28/h4-7H,3,8-9H2,1-2H3,(H,19,21).
What are the key properties of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 427.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70693859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).