N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine

C12H21N3OS — CID 66259347

IUPACN-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine
SMILESCCNC1COCC1CNCCc1nccs1
InChIInChI=1S/C12H21N3OS/c1-2-14-11-9-16-8-10(11)7-13-4-3-12-15-5-6-17-12/h5-6,10-11,13-14H,2-4,7-9H2,1H3
InChIKeyFRQGCCAQOINGPG-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.90
Rot. Bonds7

About N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine

N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine (PubChem CID 66259347) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine
PubChem CID66259347
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine
SMILESCCNC1COCC1CNCCc1nccs1
InChIInChI=1S/C12H21N3OS/c1-2-14-11-9-16-8-10(11)7-13-4-3-12-15-5-6-17-12/h5-6,10-11,13-14H,2-4,7-9H2,1H3
InChIKeyFRQGCCAQOINGPG-UHFFFAOYSA-N
XLogP0.90
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine?
The IUPAC name of N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine (CID 66259347) is N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine.
What is the SMILES notation for N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine?
The canonical SMILES for N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine is CCNC1COCC1CNCCc1nccs1.
What is the InChIKey of N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine?
The InChIKey is FRQGCCAQOINGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-14-11-9-16-8-10(11)7-13-4-3-12-15-5-6-17-12/h5-6,10-11,13-14H,2-4,7-9H2,1H3.
What are the key properties of N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine?
N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine has a molecular weight of 255.39 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]oxolan-3-amine is sourced from PubChem (CID 66259347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).