2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile

C20H20ClN5O3S — CID 4298657

IUPAC2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1nc([N+](=O)[O-])c(C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(Cl)c1=O
InChIInChI=1S/C20H20ClN5O3S/c1-25-19(27)16(21)15(17(24-25)26(28)29)13(8-22)18-23-14(9-30-18)20-5-10-2-11(6-20)4-12(3-10)7-20/h9-13H,2-7H2,1H3
InChIKeyMEANEYVAGLLJRI-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.92
Rot. Bonds4

About 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile

2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile (PubChem CID 4298657) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
PubChem CID4298657
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1nc([N+](=O)[O-])c(C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(Cl)c1=O
InChIInChI=1S/C20H20ClN5O3S/c1-25-19(27)16(21)15(17(24-25)26(28)29)13(8-22)18-23-14(9-30-18)20-5-10-2-11(6-20)4-12(3-10)7-20/h9-13H,2-7H2,1H3
InChIKeyMEANEYVAGLLJRI-UHFFFAOYSA-N
XLogP3.92
TPSA114.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The IUPAC name of 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile (CID 4298657) is 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile is Cn1nc([N+](=O)[O-])c(C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(Cl)c1=O.
What is the InChIKey of 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The InChIKey is MEANEYVAGLLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-25-19(27)16(21)15(17(24-25)26(28)29)13(8-22)18-23-14(9-30-18)20-5-10-2-11(6-20)4-12(3-10)7-20/h9-13H,2-7H2,1H3.
What are the key properties of 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile has a molecular weight of 445.93 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile is sourced from PubChem (CID 4298657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).