methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate

C14H17N3O2S — CID 75428183

IUPACmethyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc2nsnc12
InChIInChI=1S/C14H17N3O2S/c1-19-14(18)12-7-2-3-8-17(12)9-10-5-4-6-11-13(10)16-20-15-11/h4-6,12H,2-3,7-9H2,1H3
InChIKeyKXYYZAPMRWXXMD-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.22
Rot. Bonds3

About methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate

methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate (PubChem CID 75428183) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate
PubChem CID75428183
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc2nsnc12
InChIInChI=1S/C14H17N3O2S/c1-19-14(18)12-7-2-3-8-17(12)9-10-5-4-6-11-13(10)16-20-15-11/h4-6,12H,2-3,7-9H2,1H3
InChIKeyKXYYZAPMRWXXMD-UHFFFAOYSA-N
XLogP2.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
methyl 1-[(2-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 55075318
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl 1-[(2-methylquinolin-4-yl)methyl]pyrrolidine-2-carboxylate
CID 78995219
methyl 1-[[2-(methylamino)-3-pyridinyl]methyl]pyrrolidine-2-carboxylate
CID 62470832
methyl (2R)-1-[(3-chloro-4-pyridinyl)methyl]piperidine-2-carboxylate
CID 79833064
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate (CID 75428183) is methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1cccc2nsnc12.
What is the InChIKey of methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate?
The InChIKey is KXYYZAPMRWXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-19-14(18)12-7-2-3-8-17(12)9-10-5-4-6-11-13(10)16-20-15-11/h4-6,12H,2-3,7-9H2,1H3.
What are the key properties of methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate?
methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate is sourced from PubChem (CID 75428183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).