tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate

C19H25N3O3S — CID 38284389

IUPACtert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-10-8-13(9-11-22)17(23)20-12-16-21-14-6-4-5-7-15(14)26-16/h4-7,13H,8-12H2,1-3H3,(H,20,23)
InChIKeyHKJKKSHBIARXII-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 38284389) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID38284389
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-10-8-13(9-11-22)17(23)20-12-16-21-14-6-4-5-7-15(14)26-16/h4-7,13H,8-12H2,1-3H3,(H,20,23)
InChIKeyHKJKKSHBIARXII-UHFFFAOYSA-N
XLogP3.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68574795
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39703925
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl 4-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 40716679
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 38284389) is tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc3ccccc3s2)CC1.
What is the InChIKey of tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is HKJKKSHBIARXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-10-8-13(9-11-22)17(23)20-12-16-21-14-6-4-5-7-15(14)26-16/h4-7,13H,8-12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 38284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).