N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine

C12H18N2OS — CID 115896003

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCCC1=CCOCC1)c1nccs1
InChIInChI=1S/C12H18N2OS/c1-10(12-14-6-9-16-12)13-5-2-11-3-7-15-8-4-11/h3,6,9-10,13H,2,4-5,7-8H2,1H3
InChIKeyPZQOHWOQPWEYRA-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 115896003) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID115896003
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCCC1=CCOCC1)c1nccs1
InChIInChI=1S/C12H18N2OS/c1-10(12-14-6-9-16-12)13-5-2-11-3-7-15-8-4-11/h3,6,9-10,13H,2,4-5,7-8H2,1H3
InChIKeyPZQOHWOQPWEYRA-UHFFFAOYSA-N
XLogP2.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 115896003) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine is CC(NCCC1=CCOCC1)c1nccs1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is PZQOHWOQPWEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-10(12-14-6-9-16-12)13-5-2-11-3-7-15-8-4-11/h3,6,9-10,13H,2,4-5,7-8H2,1H3.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 238.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115896003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).