N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

C12H18N2OS — CID 115742030

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(C(C)NCC2=CCCOC2)cs1
InChIInChI=1S/C12H18N2OS/c1-9(12-8-16-10(2)14-12)13-6-11-4-3-5-15-7-11/h4,8-9,13H,3,5-7H2,1-2H3
InChIKeyFGIWCNIFDKZFBO-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.45
Rot. Bonds4

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 115742030) 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)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID115742030
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(C(C)NCC2=CCCOC2)cs1
InChIInChI=1S/C12H18N2OS/c1-9(12-8-16-10(2)14-12)13-6-11-4-3-5-15-7-11/h4,8-9,13H,3,5-7H2,1-2H3
InChIKeyFGIWCNIFDKZFBO-UHFFFAOYSA-N
XLogP2.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
CID 104624872
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butan-1-amine
CID 43670043
N-[(4-methyloxan-4-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113348796
N-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 43670104
[4-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]phenyl]methanol
CID 104579447
2,2-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 115405653
N-(cyclobutylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 43670306
N-(2-cyclohexylethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 54932016
(1S)-N-[(4-methoxyphenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 92763777
1-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103907022
2-tert-butyl-5-[1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110224337
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 103782650

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 115742030) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(C(C)NCC2=CCCOC2)cs1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is FGIWCNIFDKZFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(12-8-16-10(2)14-12)13-6-11-4-3-5-15-7-11/h4,8-9,13H,3,5-7H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 238.36 g/mol, XLogP of 2.45, 4 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)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 115742030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).