5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C21H31N5O2S — CID 71840069

IUPAC5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nc(C(C)C)sc12
InChIInChI=1S/C21H31N5O2S/c1-14(2)20-22-18-19(29-20)15(3)23-26(21(18)28)13-17(27)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h14,16H,4-13H2,1-3H3
InChIKeyAACLFKOFYDZTRQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.76
Rot. Bonds4

About 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 71840069) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID71840069
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nc(C(C)C)sc12
InChIInChI=1S/C21H31N5O2S/c1-14(2)20-22-18-19(29-20)15(3)23-26(21(18)28)13-17(27)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h14,16H,4-13H2,1-3H3
InChIKeyAACLFKOFYDZTRQ-UHFFFAOYSA-N
XLogP2.76
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 71840069) is 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nn(CC(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nc(C(C)C)sc12.
What is the InChIKey of 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is AACLFKOFYDZTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-14(2)20-22-18-19(29-20)15(3)23-26(21(18)28)13-17(27)25-11-9-24(10-12-25)16-7-5-4-6-8-16/h14,16H,4-13H2,1-3H3.
What are the key properties of 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 417.58 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 71840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).