N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide

C16H29N5O2S — CID 87952681

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide
SMILESCC(C)CC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C16H29N5O2S/c1-13(2)9-16(22)19-6-3-14(4-7-19)21(23)18-5-8-20-12-24-11-15(20)10-17/h13-15,18,21H,3-9,11-12H2,1-2H3
InChIKeyAMZXEDFELSADJM-UHFFFAOYSA-N
MW355.51 g/mol
LogP-0.19
Rot. Bonds7

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide (PubChem CID 87952681) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide
PubChem CID87952681
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide
SMILESCC(C)CC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C16H29N5O2S/c1-13(2)9-16(22)19-6-3-14(4-7-19)21(23)18-5-8-20-12-24-11-15(20)10-17/h13-15,18,21H,3-9,11-12H2,1-2H3
InChIKeyAMZXEDFELSADJM-UHFFFAOYSA-N
XLogP-0.19
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide (CID 87952681) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide is CC(C)CC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide?
The InChIKey is AMZXEDFELSADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-13(2)9-16(22)19-6-3-14(4-7-19)21(23)18-5-8-20-12-24-11-15(20)10-17/h13-15,18,21H,3-9,11-12H2,1-2H3.
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide has a molecular weight of 355.51 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide is sourced from PubChem (CID 87952681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).