tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate

C18H22ClN3O3S — CID 172581333

IUPACtert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(24)22-9-5-6-11(10-22)15(23)21-16-20-14-12(19)7-4-8-13(14)26-16/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyXQLZDHWFYKXTJY-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 172581333) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID172581333
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(24)22-9-5-6-11(10-22)15(23)21-16-20-14-12(19)7-4-8-13(14)26-16/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyXQLZDHWFYKXTJY-UHFFFAOYSA-N
XLogP4.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
CID 97428935
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate (CID 172581333) is tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is XQLZDHWFYKXTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(24)22-9-5-6-11(10-22)15(23)21-16-20-14-12(19)7-4-8-13(14)26-16/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 395.91 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 172581333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).