2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H26N4O3S — CID 3692096

IUPAC2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(CCC3CCCCC3)=NN21
InChIInChI=1S/C22H26N4O3S/c1-28-17-10-8-15(13-18(17)29-2)12-16-20(23)26-22(24-21(16)27)30-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12?,23-20+
InChIKeyCRYSGVVGCKVGCV-OVJZAOFKSA-N
MW426.54 g/mol
LogP4.68
Rot. Bonds6

About 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3692096) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3692096
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(CCC3CCCCC3)=NN21
InChIInChI=1S/C22H26N4O3S/c1-28-17-10-8-15(13-18(17)29-2)12-16-20(23)26-22(24-21(16)27)30-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12?,23-20+
InChIKeyCRYSGVVGCKVGCV-OVJZAOFKSA-N
XLogP4.68
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 6109781
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057758
(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6279484
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92968727
(6Z)-2-cyclohexyl-6-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6053991
6-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5178394
6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4563917
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6055582
(6Z)-6-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46498780
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434
6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3896091

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3692096) is 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(CCC3CCCCC3)=NN21.
What is the InChIKey of 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is CRYSGVVGCKVGCV-OVJZAOFKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-28-17-10-8-15(13-18(17)29-2)12-16-20(23)26-22(24-21(16)27)30-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12?,23-20+.
What are the key properties of 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 426.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3692096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).