N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide

C22H26N6O2S — CID 87975904

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide
SMILESCCC(C)(Nc1cc(C)nc(-n2ccnc2)n1)C(=S)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N6O2S/c1-4-22(3,27-19-11-15(2)25-21(26-19)28-10-9-23-13-28)20(31)24-8-7-16-5-6-17-18(12-16)30-14-29-17/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyADEMIIOOZOOYDL-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.44
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide (PubChem CID 87975904) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide
PubChem CID87975904
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide
SMILESCCC(C)(Nc1cc(C)nc(-n2ccnc2)n1)C(=S)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N6O2S/c1-4-22(3,27-19-11-15(2)25-21(26-19)28-10-9-23-13-28)20(31)24-8-7-16-5-6-17-18(12-16)30-14-29-17/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyADEMIIOOZOOYDL-UHFFFAOYSA-N
XLogP3.44
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
CID 68697142
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
CID 11676127
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
CID 58654401
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-2-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 91463919
ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide (CID 87975904) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide is CCC(C)(Nc1cc(C)nc(-n2ccnc2)n1)C(=S)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide?
The InChIKey is ADEMIIOOZOOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-4-22(3,27-19-11-15(2)25-21(26-19)28-10-9-23-13-28)20(31)24-8-7-16-5-6-17-18(12-16)30-14-29-17/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,24,31)(H,25,26,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide has a molecular weight of 438.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide is sourced from PubChem (CID 87975904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).