methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate

C15H18N2O2S — CID 79047230

IUPACmethyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N2O2S/c1-19-15(18)11-5-4-8-17(9-11)10-14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyIREXNKRTGNEQKK-NSHDSACASA-N
MW290.39 g/mol
LogP2.68
Rot. Bonds3

About methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate

methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 79047230) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
PubChem CID79047230
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N2O2S/c1-19-15(18)11-5-4-8-17(9-11)10-14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyIREXNKRTGNEQKK-NSHDSACASA-N
XLogP2.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate (CID 79047230) is methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is IREXNKRTGNEQKK-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-15(18)11-5-4-8-17(9-11)10-14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate?
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 79047230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).