cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

C22H28N6O5S — CID 137307654

IUPACcyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CN(C(=O)OC4CCCC4)C3)CC2C(N)=O)cc1
InChIInChI=1S/C22H28N6O5S/c1-34(31,32)17-8-6-15(7-9-17)25-20-18(19(24)29)12-28(26-20)22(10-11-23)13-27(14-22)21(30)33-16-4-2-3-5-16/h6-9,16,18H,2-5,10,12-14H2,1H3,(H2,24,29)(H,25,26)
InChIKeyMBFGSVWRGJHCFX-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.09
Rot. Bonds6

About cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 137307654) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID137307654
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Namecyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CN(C(=O)OC4CCCC4)C3)CC2C(N)=O)cc1
InChIInChI=1S/C22H28N6O5S/c1-34(31,32)17-8-6-15(7-9-17)25-20-18(19(24)29)12-28(26-20)22(10-11-23)13-27(14-22)21(30)33-16-4-2-3-5-16/h6-9,16,18H,2-5,10,12-14H2,1H3,(H2,24,29)(H,25,26)
InChIKeyMBFGSVWRGJHCFX-UHFFFAOYSA-N
XLogP1.09
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 146011757
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 146011974
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
(2R)-1-[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide
CID 118765159
ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
CID 121319855
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclohexyl]methanone
CID 155505570
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (CID 137307654) is cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is CS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CN(C(=O)OC4CCCC4)C3)CC2C(N)=O)cc1.
What is the InChIKey of cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is MBFGSVWRGJHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-34(31,32)17-8-6-15(7-9-17)25-20-18(19(24)29)12-28(26-20)22(10-11-23)13-27(14-22)21(30)33-16-4-2-3-5-16/h6-9,16,18H,2-5,10,12-14H2,1H3,(H2,24,29)(H,25,26).
What are the key properties of cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-[4-carbamoyl-3-(4-methylsulfonylphenyl)iminopyrazolidin-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 137307654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).