tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate

C22H31N3O3S — CID 67465738

IUPACtert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(OC4CCNCC4)sc3c2)CC1
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)25-12-8-15(9-13-25)16-4-5-18-19(14-16)29-20(24-18)27-17-6-10-23-11-7-17/h4-5,14-15,17,23H,6-13H2,1-3H3
InChIKeyPTMXTAKNOKFHSA-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate

tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate (PubChem CID 67465738) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
PubChem CID67465738
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(OC4CCNCC4)sc3c2)CC1
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)25-12-8-15(9-13-25)16-4-5-18-19(14-16)29-20(24-18)27-17-6-10-23-11-7-17/h4-5,14-15,17,23H,6-13H2,1-3H3
InChIKeyPTMXTAKNOKFHSA-UHFFFAOYSA-N
XLogP4.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-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-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate
CID 67467599
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 146308956
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate (CID 67465738) is tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3nc(OC4CCNCC4)sc3c2)CC1.
What is the InChIKey of tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate?
The InChIKey is PTMXTAKNOKFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)25-12-8-15(9-13-25)16-4-5-18-19(14-16)29-20(24-18)27-17-6-10-23-11-7-17/h4-5,14-15,17,23H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate has a molecular weight of 417.58 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).