[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H20N4O4S — CID 7807689

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C17H20N4O4S/c22-14(19-12-7-4-8-13-16(12)21-26-20-13)10-25-15(23)9-18-17(24)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,18,24)(H,19,22)
InChIKeyVKUPCRRSHOCOAP-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.87
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 7807689) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID7807689
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C17H20N4O4S/c22-14(19-12-7-4-8-13-16(12)21-26-20-13)10-25-15(23)9-18-17(24)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,18,24)(H,19,22)
InChIKeyVKUPCRRSHOCOAP-UHFFFAOYSA-N
XLogP1.87
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807697
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807700
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320868
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] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[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
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(4-chloroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547405
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547362
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 7807689) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is VKUPCRRSHOCOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-14(19-12-7-4-8-13-16(12)21-26-20-13)10-25-15(23)9-18-17(24)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,18,24)(H,19,22).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 376.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 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] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 7807689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).