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

C19H25N3O3S — CID 8772958

IUPACethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-3-25-19(24)14-8-10-22(11-9-14)13-18(23)21(2)12-17-20-15-6-4-5-7-16(15)26-17/h4-7,14H,3,8-13H2,1-2H3
InChIKeyPYNACYJSFCBBON-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.53
Rot. Bonds6

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

ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8772958) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8772958
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-3-25-19(24)14-8-10-22(11-9-14)13-18(23)21(2)12-17-20-15-6-4-5-7-16(15)26-17/h4-7,14H,3,8-13H2,1-2H3
InChIKeyPYNACYJSFCBBON-UHFFFAOYSA-N
XLogP2.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]piperidine-4-carboxylate
CID 35880910
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
ethyl 1-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 78787338
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567914
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8548794
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 39966577
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
methyl (3S)-2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693725

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8772958) is ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N(C)Cc2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is PYNACYJSFCBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-25-19(24)14-8-10-22(11-9-14)13-18(23)21(2)12-17-20-15-6-4-5-7-16(15)26-17/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8772958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).