methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate

C18H23N3O3S — CID 8754643

IUPACmethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O3S/c1-20(11-16-19-14-5-3-4-6-15(14)25-16)17(22)12-21-9-7-13(8-10-21)18(23)24-2/h3-6,13H,7-12H2,1-2H3
InChIKeyLHKHXZLEBULFEC-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.14
Rot. Bonds5

About methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8754643) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8754643
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O3S/c1-20(11-16-19-14-5-3-4-6-15(14)25-16)17(22)12-21-9-7-13(8-10-21)18(23)24-2/h3-6,13H,7-12H2,1-2H3
InChIKeyLHKHXZLEBULFEC-UHFFFAOYSA-N
XLogP2.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693725
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8548794
methyl 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 60642529
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]piperidine-4-carboxylate
CID 35880910
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8754643) is methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is LHKHXZLEBULFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-20(11-16-19-14-5-3-4-6-15(14)25-16)17(22)12-21-9-7-13(8-10-21)18(23)24-2/h3-6,13H,7-12H2,1-2H3.
What are the key properties of methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.14, 5 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-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8754643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).