[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C18H24N4O2S — CID 154576100

IUPAC[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(COc3ccc(C(C)(C)C)nn3)C2)cs1
InChIInChI=1S/C18H24N4O2S/c1-12-19-14(11-25-12)17(23)22-8-7-13(9-22)10-24-16-6-5-15(20-21-16)18(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyODPAUXFETMDJNL-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.08
Rot. Bonds4

About [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 154576100) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID154576100
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(COc3ccc(C(C)(C)C)nn3)C2)cs1
InChIInChI=1S/C18H24N4O2S/c1-12-19-14(11-25-12)17(23)22-8-7-13(9-22)10-24-16-6-5-15(20-21-16)18(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyODPAUXFETMDJNL-UHFFFAOYSA-N
XLogP3.08
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 154576100) is [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(COc3ccc(C(C)(C)C)nn3)C2)cs1.
What is the InChIKey of [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is ODPAUXFETMDJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-19-14(11-25-12)17(23)22-8-7-13(9-22)10-24-16-6-5-15(20-21-16)18(2,3)4/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 360.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 154576100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).