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

C16H30N6O3S — CID 87886608

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide
SMILESCOCCNC(=O)CN1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C16H30N6O3S/c1-25-9-5-18-16(23)11-20-6-2-14(3-7-20)22(24)19-4-8-21-13-26-12-15(21)10-17/h14-15,19,22H,2-9,11-13H2,1H3,(H,18,23)
InChIKeyREDLWALDZOQFRT-UHFFFAOYSA-N
MW386.52 g/mol
LogP-2.00
Rot. Bonds10

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

N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide (PubChem CID 87886608) has the molecular formula C16H30N6O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide
PubChem CID87886608
Molecular FormulaC16H30N6O3S
Molecular Weight386.52 g/mol
Exact Mass386.21
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide
SMILESCOCCNC(=O)CN1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1
InChIInChI=1S/C16H30N6O3S/c1-25-9-5-18-16(23)11-20-6-2-14(3-7-20)22(24)19-4-8-21-13-26-12-15(21)10-17/h14-15,19,22H,2-9,11-13H2,1H3,(H,18,23)
InChIKeyREDLWALDZOQFRT-UHFFFAOYSA-N
XLogP-2.00
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide (CID 87886608) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide is COCCNC(=O)CN1CCC([NH+]([O-])NCCN2CSCC2C#N)CC1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide?
The InChIKey is REDLWALDZOQFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O3S/c1-25-9-5-18-16(23)11-20-6-2-14(3-7-20)22(24)19-4-8-21-13-26-12-15(21)10-17/h14-15,19,22H,2-9,11-13H2,1H3,(H,18,23).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide has a molecular weight of 386.52 g/mol, XLogP of -2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)ethylamino]-1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-amine oxide is sourced from PubChem (CID 87886608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).