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

C13H23N5O2S — CID 87952995

IUPAC1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide
SMILESCC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C13H23N5O2S/c1-11(19)16-5-2-12(3-6-16)18(20)15-4-7-17-10-21-9-13(17)8-14/h12-13,15,18H,2-7,9-10H2,1H3
InChIKeyJGFDWKKTEZZTSK-UHFFFAOYSA-N
MW313.43 g/mol
LogP-1.22
Rot. Bonds5

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

1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide (PubChem CID 87952995) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide.

Molecular Properties

Compound Name1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide
PubChem CID87952995
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide
SMILESCC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C13H23N5O2S/c1-11(19)16-5-2-12(3-6-16)18(20)15-4-7-17-10-21-9-13(17)8-14/h12-13,15,18H,2-7,9-10H2,1H3
InChIKeyJGFDWKKTEZZTSK-UHFFFAOYSA-N
XLogP-1.22
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 5-1.22
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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Related Compounds

(R)-3-(2-(1-(piperidin-4-yl)hydrazinyl)acetyl)thiazolidine-4-carbonitrile 2,2,2-trifluoroacetate
CID 46883006
(R)-3-(2-(2-ethyl-1-(1-(methylsulfonyl)piperidin-4-yl)hydrazinyl)acetyl)thiazolidine-4-carbonitrile hydrochloride
CID 46883049
(R)-3-(2-(1-(1-acetylpiperidin-4-yl)hydrazinyl)acetyl)thiazolidine-4-carbonitrile 2,2,2-trifluoroacetate
CID 46883053
(R)-N-(2-aminoethyl)-4-(1-(2-(4-cyanothiazolidin-3-yl)-2-oxoethyl)hydrazinyl)-N-methylpiperidine-1-carboxamide 2,2,2-trifluoroacetate
CID 46883127
(R)-2-(4-(1-(2-(4-cyanothiazolidin-3-yl)-2-oxoethyl)hydrazinyl)piperidin-1-yl)acetamide 2,2,2-trifluoroacetate
CID 46883318
N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide
CID 87886608
N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-(3-methylbutanoyl)piperidin-4-amine oxide
CID 87952681
N-amino-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]-1-(3-methylbutanoyl)piperidin-4-amine oxide
CID 88030632
3-[2-(Diazinan-1-yl)acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10060204
3-[2-[(1-Methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10074808
3-[2-[Ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10097058
3-[2-[Amino(piperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10128239

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide?
The IUPAC name of 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide (CID 87952995) is 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide.
What is the SMILES notation for 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide?
The canonical SMILES for 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide is CC(=O)N1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1.
What is the InChIKey of 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide?
The InChIKey is JGFDWKKTEZZTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-11(19)16-5-2-12(3-6-16)18(20)15-4-7-17-10-21-9-13(17)8-14/h12-13,15,18H,2-7,9-10H2,1H3.
What are the key properties of 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide?
1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide has a molecular weight of 313.43 g/mol, XLogP of -1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]piperidin-4-amine oxide is sourced from PubChem (CID 87952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).