[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate

C25H31N5O5S — CID 135331084

IUPAC[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CCC(Cc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)23(31)29-21-13-19(14-26)15-28-22(21)16-35-24(32)30-10-8-18(9-11-30)12-17-4-6-20(7-5-17)36(27,33)34/h4-7,13,15,18H,8-12,16H2,1-3H3,(H,29,31)(H2,27,33,34)
InChIKeyLLVQORFQCYMTJK-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.18
Rot. Bonds6

About [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate

[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 135331084) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
PubChem CID135331084
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CCC(Cc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)23(31)29-21-13-19(14-26)15-28-22(21)16-35-24(32)30-10-8-18(9-11-30)12-17-4-6-20(7-5-17)36(27,33)34/h4-7,13,15,18H,8-12,16H2,1-3H3,(H,29,31)(H2,27,33,34)
InChIKeyLLVQORFQCYMTJK-UHFFFAOYSA-N
XLogP3.18
TPSA155.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate (CID 135331084) is [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CCC(Cc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is LLVQORFQCYMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-25(2,3)23(31)29-21-13-19(14-26)15-28-22(21)16-35-24(32)30-10-8-18(9-11-30)12-17-4-6-20(7-5-17)36(27,33)34/h4-7,13,15,18H,8-12,16H2,1-3H3,(H,29,31)(H2,27,33,34).
What are the key properties of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate?
[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 4-[(4-sulfamoylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135331084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).