[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C21H27N3O5S — CID 40795600

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)NC1CCCC1
InChIInChI=1S/C21H27N3O5S/c1-14(20(25)22-16-7-4-5-8-16)29-21(26)15-10-11-17-18(13-15)30(27,28)23-19-9-3-2-6-12-24(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyOMRJVGLXHFFXFW-AWEZNQCLSA-N
MW433.53 g/mol
LogP2.77
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 40795600) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID40795600
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)NC1CCCC1
InChIInChI=1S/C21H27N3O5S/c1-14(20(25)22-16-7-4-5-8-16)29-21(26)15-10-11-17-18(13-15)30(27,28)23-19-9-3-2-6-12-24(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyOMRJVGLXHFFXFW-AWEZNQCLSA-N
XLogP2.77
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 40791165
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24518697
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25329412
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 27798069
5,5-dioxo-N-(1,3-thiazol-2-yl)-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8762678
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304152

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 40795600) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is OMRJVGLXHFFXFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14(20(25)22-16-7-4-5-8-16)29-21(26)15-10-11-17-18(13-15)30(27,28)23-19-9-3-2-6-12-24(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 40795600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).