tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C24H31N7O5S — CID 137288504

IUPACtert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N7O5S/c1-23(2,3)36-22(33)31-14-10-24(9-12-25,11-15-31)30-18-8-13-28-21(32)19(18)20(26)29-16-4-6-17(7-5-16)37(27,34)35/h4-8,13H,9-11,14-15H2,1-3H3,(H2,26,29)(H2,27,34,35)(H2,28,30,32)
InChIKeyLMCIWNKQNGRTMK-UHFFFAOYSA-N
MW529.62 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288504) has the molecular formula C24H31N7O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288504
Molecular FormulaC24H31N7O5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N7O5S/c1-23(2,3)36-22(33)31-14-10-24(9-12-25,11-15-31)30-18-8-13-28-21(32)19(18)20(26)29-16-4-6-17(7-5-16)37(27,34)35/h4-8,13H,9-11,14-15H2,1-3H3,(H2,26,29)(H2,27,34,35)(H2,28,30,32)
InChIKeyLMCIWNKQNGRTMK-UHFFFAOYSA-N
XLogP2.15
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

US9957264, Example 5-18
CID 146011741
US9957264, Example 5-4
CID 146011727
US9957264, Example 5-290
CID 146011971
US9957264, Example 5-291
CID 146011972
US9957264, Example 5-292
CID 146011973
tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288510
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288514
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288564
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288642
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288504) is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LMCIWNKQNGRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5S/c1-23(2,3)36-22(33)31-14-10-24(9-12-25,11-15-31)30-18-8-13-28-21(32)19(18)20(26)29-16-4-6-17(7-5-16)37(27,34)35/h4-8,13H,9-11,14-15H2,1-3H3,(H2,26,29)(H2,27,34,35)(H2,28,30,32).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).