6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane

C21H31N5O2S2 — CID 145118181

IUPAC6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane
SMILESCC.Cc1nc2ccc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)cc2s1
InChIInChI=1S/C19H25N5O2S2.C2H6/c1-14-21-17-6-5-16(13-18(17)27-14)28(25,26)24-8-7-20-19(24)23-11-9-22(10-12-23)15-3-2-4-15;1-2/h5-6,13,15H,2-4,7-12H2,1H3;1-2H3
InChIKeyGLDCLGOFGVFGNS-UHFFFAOYSA-N
MW449.65 g/mol
LogP3.16
Rot. Bonds3

About 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane

6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane (PubChem CID 145118181) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane
PubChem CID145118181
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC Name6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane
SMILESCC.Cc1nc2ccc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)cc2s1
InChIInChI=1S/C19H25N5O2S2.C2H6/c1-14-21-17-6-5-16(13-18(17)27-14)28(25,26)24-8-7-20-19(24)23-11-9-22(10-12-23)15-3-2-4-15;1-2/h5-6,13,15H,2-4,7-12H2,1H3;1-2H3
InChIKeyGLDCLGOFGVFGNS-UHFFFAOYSA-N
XLogP3.16
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane with MolForge

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Related Compounds

5-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-1-methylbenzimidazole
CID 121477871
1-cyclobutyl-4-[1-(4-propan-2-ylphenyl)sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
CID 121477813
1-cyclobutyl-4-[1-[4-(2-methoxyphenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
CID 121477852
N-[2-chloro-4-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide;1-cyclobutyl-4-[1-(6-methylnaphthalen-2-yl)sulfonyl-4,5-dihydroimidazol-2-yl]piperazine;5-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-1-methylbenzimidazole;6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;5-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-1-methylindole;1-[1-(4-propan-2-ylphenyl)sulfonyl-4,5-dihydroimidazol-2-yl]-4-propylpiperazine
CID 160545940
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 56913871
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 126775273
3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
CID 166291121
1-(4-ethylphenyl)sulfonyl-2-pyrrolidin-1-yl-4,5-dihydroimidazole
CID 53071989
N-[2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]ethyl]acetamide
CID 70783277

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane?
The IUPAC name of 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane (CID 145118181) is 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane.
What is the SMILES notation for 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane?
The canonical SMILES for 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane is CC.Cc1nc2ccc(S(=O)(=O)N3CCN=C3N3CCN(C4CCC4)CC3)cc2s1.
What is the InChIKey of 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane?
The InChIKey is GLDCLGOFGVFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2.C2H6/c1-14-21-17-6-5-16(13-18(17)27-14)28(25,26)24-8-7-20-19(24)23-11-9-22(10-12-23)15-3-2-4-15;1-2/h5-6,13,15H,2-4,7-12H2,1H3;1-2H3.
What are the key properties of 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane?
6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane has a molecular weight of 449.65 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane is sourced from PubChem (CID 145118181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).