ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate

C19H25N3O3S — CID 31843835

IUPACethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-2-25-19(24)22-12-10-14(11-13-22)20-17(23)8-5-9-18-21-15-6-3-4-7-16(15)26-18/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,20,23)
InChIKeyASNIVEXFJCPZLJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate (PubChem CID 31843835) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
PubChem CID31843835
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H25N3O3S/c1-2-25-19(24)22-12-10-14(11-13-22)20-17(23)8-5-9-18-21-15-6-3-4-7-16(15)26-18/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,20,23)
InChIKeyASNIVEXFJCPZLJ-UHFFFAOYSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111037819
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
CID 57059005
5-(1,3-benzothiazol-2-yl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]pentanamide
CID 112804098
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate (CID 31843835) is ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate?
The InChIKey is ASNIVEXFJCPZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-2-25-19(24)22-12-10-14(11-13-22)20-17(23)8-5-9-18-21-15-6-3-4-7-16(15)26-18/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 31843835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).