tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate

C18H27BrN2O4S — CID 122529556

IUPACtert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC1c2cc(Br)ccc2S(O)(O)N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2O4S/c1-12-15-11-13(19)5-6-16(15)26(23,24)21(12)14-7-9-20(10-8-14)17(22)25-18(2,3)4/h5-6,11-12,14,23-24H,7-10H2,1-4H3
InChIKeyIHJYLXGSPDYBFR-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.25
Rot. Bonds1

About tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate (PubChem CID 122529556) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate
PubChem CID122529556
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC1c2cc(Br)ccc2S(O)(O)N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2O4S/c1-12-15-11-13(19)5-6-16(15)26(23,24)21(12)14-7-9-20(10-8-14)17(22)25-18(2,3)4/h5-6,11-12,14,23-24H,7-10H2,1-4H3
InChIKeyIHJYLXGSPDYBFR-UHFFFAOYSA-N
XLogP5.25
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 70106573
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate (CID 122529556) is tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate is CC1c2cc(Br)ccc2S(O)(O)N1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is IHJYLXGSPDYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-12-15-11-13(19)5-6-16(15)26(23,24)21(12)14-7-9-20(10-8-14)17(22)25-18(2,3)4/h5-6,11-12,14,23-24H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 122529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).