N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine

C11H18N2OS — CID 63831696

IUPACN-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
SMILESc1nc(CCNCC2CCCOC2)cs1
InChIInChI=1S/C11H18N2OS/c1-2-10(7-14-5-1)6-12-4-3-11-8-15-9-13-11/h8-10,12H,1-7H2
InChIKeyVWORWBCVQQIXBP-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.70
Rot. Bonds5

About N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine

N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 63831696) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID63831696
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC NameN-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
SMILESc1nc(CCNCC2CCCOC2)cs1
InChIInChI=1S/C11H18N2OS/c1-2-10(7-14-5-1)6-12-4-3-11-8-15-9-13-11/h8-10,12H,1-7H2
InChIKeyVWORWBCVQQIXBP-UHFFFAOYSA-N
XLogP1.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine (CID 63831696) is N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine is c1nc(CCNCC2CCCOC2)cs1.
What is the InChIKey of N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is VWORWBCVQQIXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-10(7-14-5-1)6-12-4-3-11-8-15-9-13-11/h8-10,12H,1-7H2.
What are the key properties of N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine?
N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 226.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 63831696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).