tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate

C20H28N4O3S — CID 155799281

IUPACtert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C)c(-c2ccc(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)s1
InChIInChI=1S/C20H28N4O3S/c1-13-18(28-14(2)21-13)16-6-7-17(25)24(22-16)12-15-8-10-23(11-9-15)19(26)27-20(3,4)5/h6-7,15H,8-12H2,1-5H3
InChIKeyAYJCBOWOZRZLQZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 155799281) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID155799281
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nametert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C)c(-c2ccc(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)s1
InChIInChI=1S/C20H28N4O3S/c1-13-18(28-14(2)21-13)16-6-7-17(25)24(22-16)12-15-8-10-23(11-9-15)19(26)27-20(3,4)5/h6-7,15H,8-12H2,1-5H3
InChIKeyAYJCBOWOZRZLQZ-UHFFFAOYSA-N
XLogP3.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate (CID 155799281) is tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate is Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)s1.
What is the InChIKey of tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AYJCBOWOZRZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-18(28-14(2)21-13)16-6-7-17(25)24(22-16)12-15-8-10-23(11-9-15)19(26)27-20(3,4)5/h6-7,15H,8-12H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155799281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).