4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one

C15H23N3O2S — CID 63608245

IUPAC4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)Cc2nc(N3CCNC(=O)C3(C)C)sc2C(O)C1
InChIInChI=1S/C15H23N3O2S/c1-14(2)7-9-11(10(19)8-14)21-13(17-9)18-6-5-16-12(20)15(18,3)4/h10,19H,5-8H2,1-4H3,(H,16,20)
InChIKeyVDUPHEPWWFVODA-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.86
Rot. Bonds1

About 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one

4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one (PubChem CID 63608245) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one
PubChem CID63608245
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)Cc2nc(N3CCNC(=O)C3(C)C)sc2C(O)C1
InChIInChI=1S/C15H23N3O2S/c1-14(2)7-9-11(10(19)8-14)21-13(17-9)18-6-5-16-12(20)15(18,3)4/h10,19H,5-8H2,1-4H3,(H,16,20)
InChIKeyVDUPHEPWWFVODA-UHFFFAOYSA-N
XLogP1.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one (CID 63608245) is 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one is CC1(C)Cc2nc(N3CCNC(=O)C3(C)C)sc2C(O)C1.
What is the InChIKey of 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one?
The InChIKey is VDUPHEPWWFVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-14(2)7-9-11(10(19)8-14)21-13(17-9)18-6-5-16-12(20)15(18,3)4/h10,19H,5-8H2,1-4H3,(H,16,20).
What are the key properties of 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one?
4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one has a molecular weight of 309.44 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63608245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).