ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate

C16H21N3O2S — CID 15725143

IUPACethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(N(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3O2S/c1-3-21-16(20)19-10-6-7-12(11-19)18(2)15-17-13-8-4-5-9-14(13)22-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyCGRDKQQHFWHYSN-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.35
Rot. Bonds3

About ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate

ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate (PubChem CID 15725143) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
PubChem CID15725143
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(N(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3O2S/c1-3-21-16(20)19-10-6-7-12(11-19)18(2)15-17-13-8-4-5-9-14(13)22-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyCGRDKQQHFWHYSN-UHFFFAOYSA-N
XLogP3.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
CID 96578679
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14576004
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544871
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624087

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate (CID 15725143) is ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCCC(N(C)c2nc3ccccc3s2)C1.
What is the InChIKey of ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate?
The InChIKey is CGRDKQQHFWHYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-21-16(20)19-10-6-7-12(11-19)18(2)15-17-13-8-4-5-9-14(13)22-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate?
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 15725143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).