[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C21H22N6O3S — CID 75478418

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C(COC(=O)C1CC2CCCCC2N1c1ncccn1)Nc1cccc2nsnc12
InChIInChI=1S/C21H22N6O3S/c28-18(24-14-6-3-7-15-19(14)26-31-25-15)12-30-20(29)17-11-13-5-1-2-8-16(13)27(17)21-22-9-4-10-23-21/h3-4,6-7,9-10,13,16-17H,1-2,5,8,11-12H2,(H,24,28)
InChIKeyDNUJLPZOFKUAPJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.80
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 75478418) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID75478418
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESO=C(COC(=O)C1CC2CCCCC2N1c1ncccn1)Nc1cccc2nsnc12
InChIInChI=1S/C21H22N6O3S/c28-18(24-14-6-3-7-15-19(14)26-31-25-15)12-30-20(29)17-11-13-5-1-2-8-16(13)27(17)21-22-9-4-10-23-21/h3-4,6-7,9-10,13,16-17H,1-2,5,8,11-12H2,(H,24,28)
InChIKeyDNUJLPZOFKUAPJ-UHFFFAOYSA-N
XLogP2.80
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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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] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320868
[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] 2-(cyclohexanecarbonylamino)acetate
CID 7807689
[2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23988401
2-(4-aminophenoxy)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 61027525
(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463330

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of [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) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is O=C(COC(=O)C1CC2CCCCC2N1c1ncccn1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DNUJLPZOFKUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c28-18(24-14-6-3-7-15-19(14)26-31-25-15)12-30-20(29)17-11-13-5-1-2-8-16(13)27(17)21-22-9-4-10-23-21/h3-4,6-7,9-10,13,16-17H,1-2,5,8,11-12H2,(H,24,28).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 75478418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).