[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate

C13H20N2O3S — CID 146691205

IUPAC[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
SMILESCN[C@H](C[C@@H](OC(C)=O)c1nc(C=O)cs1)C(C)C
InChIInChI=1S/C13H20N2O3S/c1-8(2)11(14-4)5-12(18-9(3)17)13-15-10(6-16)7-19-13/h6-8,11-12,14H,5H2,1-4H3/t11-,12-/m1/s1
InChIKeyQIMGLCHKHZYHQD-VXGBXAGGSA-N
MW284.38 g/mol
LogP2.19
Rot. Bonds7

About [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate

[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate (PubChem CID 146691205) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
PubChem CID146691205
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
SMILESCN[C@H](C[C@@H](OC(C)=O)c1nc(C=O)cs1)C(C)C
InChIInChI=1S/C13H20N2O3S/c1-8(2)11(14-4)5-12(18-9(3)17)13-15-10(6-16)7-19-13/h6-8,11-12,14H,5H2,1-4H3/t11-,12-/m1/s1
InChIKeyQIMGLCHKHZYHQD-VXGBXAGGSA-N
XLogP2.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate
CID 154959418
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
2-(1-methoxyethyl)-1,3-thiazole-4-carbaldehyde
CID 79617713
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
CID 157375778
CID 157375778
methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
CID 171863576
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium
CID 146303684
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170831615
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134494152

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate?
The IUPAC name of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate (CID 146691205) is [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate is CN[C@H](C[C@@H](OC(C)=O)c1nc(C=O)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate?
The InChIKey is QIMGLCHKHZYHQD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)11(14-4)5-12(18-9(3)17)13-15-10(6-16)7-19-13/h6-8,11-12,14H,5H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate?
[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate has a molecular weight of 284.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate is sourced from PubChem (CID 146691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).