5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile

C12H19N3O3S — CID 146125787

IUPAC5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOCCOCC(O)CNc1snc(C)c1C#N
InChIInChI=1S/C12H19N3O3S/c1-3-17-4-5-18-8-10(16)7-14-12-11(6-13)9(2)15-19-12/h10,14,16H,3-5,7-8H2,1-2H3
InChIKeyLEWHTRIFPCWLHD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.15
Rot. Bonds9

About 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 146125787) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID146125787
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOCCOCC(O)CNc1snc(C)c1C#N
InChIInChI=1S/C12H19N3O3S/c1-3-17-4-5-18-8-10(16)7-14-12-11(6-13)9(2)15-19-12/h10,14,16H,3-5,7-8H2,1-2H3
InChIKeyLEWHTRIFPCWLHD-UHFFFAOYSA-N
XLogP1.15
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxypropylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 102701722
5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 130964806
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile
CID 115327250
1-(3-bromo-5-methylanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 107583006
3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
CID 115522986
1-(2-aminoethylamino)-3-(2-ethoxyethoxy)propan-2-ol
CID 62141108
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
3-amino-5-[2-(2-methylpropoxy)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103384556
1-(2-ethoxyethoxy)-3-(pentylamino)propan-2-ol
CID 60632874
1-(2-ethoxyethoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900499

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 146125787) is 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile is CCOCCOCC(O)CNc1snc(C)c1C#N.
What is the InChIKey of 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LEWHTRIFPCWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-17-4-5-18-8-10(16)7-14-12-11(6-13)9(2)15-19-12/h10,14,16H,3-5,7-8H2,1-2H3.
What are the key properties of 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 146125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).