2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C18H32N2O3S — CID 168969089

IUPAC2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCNC(CC(OCC)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-5-7-8-9-10-19-14(13(3)4)11-16(23-6-2)17-20-15(12-24-17)18(21)22/h12-14,16,19H,5-11H2,1-4H3,(H,21,22)
InChIKeyILJCNAVDFRYVJF-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.50
Rot. Bonds13

About 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 168969089) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID168969089
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCNC(CC(OCC)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-5-7-8-9-10-19-14(13(3)4)11-16(23-6-2)17-20-15(12-24-17)18(21)22/h12-14,16,19H,5-11H2,1-4H3,(H,21,22)
InChIKeyILJCNAVDFRYVJF-UHFFFAOYSA-N
XLogP4.50
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878
methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
2-[1-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 142543118
N-pentyl-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110694251
[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium
CID 168968980
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969278
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 154959074

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 168969089) is 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCCCCCNC(CC(OCC)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ILJCNAVDFRYVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-5-7-8-9-10-19-14(13(3)4)11-16(23-6-2)17-20-15(12-24-17)18(21)22/h12-14,16,19H,5-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 356.53 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 168969089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).