tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate

C21H28N4O3S — CID 171811305

IUPACtert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CSc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnn2)cc1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)28-20(26)25-11-9-24(10-12-25)17-13-19(23-22-14-17)29-15-16-5-7-18(27-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyJFNHZWAHZMFLOP-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 171811305) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate
PubChem CID171811305
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CSc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnn2)cc1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)28-20(26)25-11-9-24(10-12-25)17-13-19(23-22-14-17)29-15-16-5-7-18(27-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyJFNHZWAHZMFLOP-UHFFFAOYSA-N
XLogP3.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
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tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
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tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate (CID 171811305) is tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate is COc1ccc(CSc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnn2)cc1.
What is the InChIKey of tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate?
The InChIKey is JFNHZWAHZMFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21(2,3)28-20(26)25-11-9-24(10-12-25)17-13-19(23-22-14-17)29-15-16-5-7-18(27-4)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171811305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).