N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H22N2O2S2 — CID 116633346

IUPACN-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(C)S(C)(=O)=O)nc1CC
InChIInChI=1S/C12H22N2O2S2/c1-5-7-13-8-11-10(6-2)14-12(17-11)9(3)18(4,15)16/h9,13H,5-8H2,1-4H3
InChIKeyNLKAOLFZXRGTKG-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.31
Rot. Bonds7

About N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 116633346) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID116633346
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(C)S(C)(=O)=O)nc1CC
InChIInChI=1S/C12H22N2O2S2/c1-5-7-13-8-11-10(6-2)14-12(17-11)9(3)18(4,15)16/h9,13H,5-8H2,1-4H3
InChIKeyNLKAOLFZXRGTKG-UHFFFAOYSA-N
XLogP2.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1-ethoxyethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 113459642
N-[(4-ethyl-2-pentan-3-yl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82429665
4-ethyl-N-propan-2-yl-N-propyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62767784
N-[[2-butan-2-yl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368874
[4-ethyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]methanol
CID 104841463
4-ethyl-N-propan-2-yl-5-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62768890
4-ethyl-N-methyl-N-(4-methylpentan-2-yl)-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62768109
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726
N-[[2-(1-ethoxy-2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364038
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
N-[[2-(1-ethoxypropyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363929
N-[[2-(1-methylsulfonylethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365445

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 116633346) is N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(C(C)S(C)(=O)=O)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NLKAOLFZXRGTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-5-7-13-8-11-10(6-2)14-12(17-11)9(3)18(4,15)16/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 290.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 116633346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).