[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

C18H20N4O4S — CID 55320868

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)C2CC2)CC1)Nc1cccc2nsnc12
InChIInChI=1S/C18H20N4O4S/c23-15(19-13-2-1-3-14-16(13)21-27-20-14)10-26-18(25)12-6-8-22(9-7-12)17(24)11-4-5-11/h1-3,11-12H,4-10H2,(H,19,23)
InChIKeyTXYJKRMSTIISHK-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.82
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (PubChem CID 55320868) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
PubChem CID55320868
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)C2CC2)CC1)Nc1cccc2nsnc12
InChIInChI=1S/C18H20N4O4S/c23-15(19-13-2-1-3-14-16(13)21-27-20-14)10-26-18(25)12-6-8-22(9-7-12)17(24)11-4-5-11/h1-3,11-12H,4-10H2,(H,19,23)
InChIKeyTXYJKRMSTIISHK-UHFFFAOYSA-N
XLogP1.82
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807689
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368689
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 75478418
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463330
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (CID 55320868) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)C2CC2)CC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The InChIKey is TXYJKRMSTIISHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-15(19-13-2-1-3-14-16(13)21-27-20-14)10-26-18(25)12-6-8-22(9-7-12)17(24)11-4-5-11/h1-3,11-12H,4-10H2,(H,19,23).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55320868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).