2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride

C15H23ClN2OS — CID 170744678

IUPAC2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
SMILESCC(C)(C)c1nc2c(s1)CC1(CCNCC1)CC2=O.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15;/h16H,4-9H2,1-3H3;1H
InChIKeyHNCGHNNFYNFCEL-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.36
Rot. Bonds

About 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride

2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride (PubChem CID 170744678) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride.

Molecular Properties

Compound Name2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
PubChem CID170744678
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride
SMILESCC(C)(C)c1nc2c(s1)CC1(CCNCC1)CC2=O.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15;/h16H,4-9H2,1-3H3;1H
InChIKeyHNCGHNNFYNFCEL-UHFFFAOYSA-N
XLogP3.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride?
The IUPAC name of 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride (CID 170744678) is 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride.
What is the SMILES notation for 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride?
The canonical SMILES for 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride is CC(C)(C)c1nc2c(s1)CC1(CCNCC1)CC2=O.Cl.
What is the InChIKey of 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride?
The InChIKey is HNCGHNNFYNFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-14(2,3)13-17-12-10(18)8-15(9-11(12)19-13)4-6-16-7-5-15;/h16H,4-9H2,1-3H3;1H.
What are the key properties of 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride?
2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylspiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one;hydrochloride is sourced from PubChem (CID 170744678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).