(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one

C28H33N3O2S — CID 139319463

IUPAC(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one
SMILESC=C1CC(=O)C[C@@H]([C@@H](C)Oc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc3nc(C)sc23)C1
InChIInChI=1S/C28H33N3O2S/c1-18-13-22(15-25(32)14-18)19(2)33-27-17-23(16-26-28(27)34-20(3)29-26)21-5-7-24(8-6-21)31-11-9-30(4)10-12-31/h5-8,16-17,19,22H,1,9-15H2,2-4H3/t19-,22+/m1/s1
InChIKeyMXWQFNJIYFLZNZ-KNQAVFIVSA-N
MW475.66 g/mol
LogP5.72
Rot. Bonds5

About (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one

(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one (PubChem CID 139319463) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one
PubChem CID139319463
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one
SMILESC=C1CC(=O)C[C@@H]([C@@H](C)Oc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc3nc(C)sc23)C1
InChIInChI=1S/C28H33N3O2S/c1-18-13-22(15-25(32)14-18)19(2)33-27-17-23(16-26-28(27)34-20(3)29-26)21-5-7-24(8-6-21)31-11-9-30(4)10-12-31/h5-8,16-17,19,22H,1,9-15H2,2-4H3/t19-,22+/m1/s1
InChIKeyMXWQFNJIYFLZNZ-KNQAVFIVSA-N
XLogP5.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one with MolForge

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Related Compounds

4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396509
(4R)-4-[(1R)-1-[[2-methyl-5-(1-methylindazol-5-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396488
(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396496
4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 139319479
4-[1-[[5-[3-methoxy-4-[4-[methyl(dimethylidene)-λ6-sulfanyl]piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123665594
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954
(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
CID 160823097
(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 158833435
2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110862459
(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
N-(4-methylpiperazin-1-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 140543119
3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one
CID 158103529

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The IUPAC name of (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one (CID 139319463) is (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one.
What is the SMILES notation for (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The canonical SMILES for (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one is C=C1CC(=O)C[C@@H]([C@@H](C)Oc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc3nc(C)sc23)C1.
What is the InChIKey of (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The InChIKey is MXWQFNJIYFLZNZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-18-13-22(15-25(32)14-18)19(2)33-27-17-23(16-26-28(27)34-20(3)29-26)21-5-7-24(8-6-21)31-11-9-30(4)10-12-31/h5-8,16-17,19,22H,1,9-15H2,2-4H3/t19-,22+/m1/s1.
What are the key properties of (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one has a molecular weight of 475.66 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one is sourced from PubChem (CID 139319463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).