N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine

C12H18N2OS — CID 115747382

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(CCNCC2=CCCOC2)s1
InChIInChI=1S/C12H18N2OS/c1-10-14-8-12(16-10)4-5-13-7-11-3-2-6-15-9-11/h3,8,13H,2,4-7,9H2,1H3
InChIKeyVWLNRSQWRWOVNP-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.93
Rot. Bonds5

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 115747382) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID115747382
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(CCNCC2=CCCOC2)s1
InChIInChI=1S/C12H18N2OS/c1-10-14-8-12(16-10)4-5-13-7-11-3-2-6-15-9-11/h3,8,13H,2,4-7,9H2,1H3
InChIKeyVWLNRSQWRWOVNP-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine (CID 115747382) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncc(CCNCC2=CCCOC2)s1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is VWLNRSQWRWOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-10-14-8-12(16-10)4-5-13-7-11-3-2-6-15-9-11/h3,8,13H,2,4-7,9H2,1H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 238.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 115747382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).