[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate

C22H36N2O5S — CID 154959418

IUPAC[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate
SMILESCCCCCON(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C
InChIInChI=1S/C22H36N2O5S/c1-6-8-10-12-28-24(21(27)11-9-7-2)19(16(3)4)13-20(29-17(5)26)22-23-18(14-25)15-30-22/h14-16,19-20H,6-13H2,1-5H3
InChIKeyQGAOOMXCBIDTBE-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.12
Rot. Bonds15

About [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate

[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate (PubChem CID 154959418) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate.

Molecular Properties

Compound Name[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate
PubChem CID154959418
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Name[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate
SMILESCCCCCON(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C
InChIInChI=1S/C22H36N2O5S/c1-6-8-10-12-28-24(21(27)11-9-7-2)19(16(3)4)13-20(29-17(5)26)22-23-18(14-25)15-30-22/h14-16,19-20H,6-13H2,1-5H3
InChIKeyQGAOOMXCBIDTBE-UHFFFAOYSA-N
XLogP5.12
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
CID 146691205
acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine
CID 168969081
4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
CID 168969116
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
CID 157375778
CID 157375778
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 154959336
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine
CID 168969117
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
CID 166909436
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
CID 156904086
[(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate
CID 162529933

Frequently Asked Questions

What is the IUPAC name of [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate?
The IUPAC name of [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate (CID 154959418) is [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate.
What is the SMILES notation for [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate?
The canonical SMILES for [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate is CCCCCON(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C=O)cs1)C(C)C.
What is the InChIKey of [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate?
The InChIKey is QGAOOMXCBIDTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-6-8-10-12-28-24(21(27)11-9-7-2)19(16(3)4)13-20(29-17(5)26)22-23-18(14-25)15-30-22/h14-16,19-20H,6-13H2,1-5H3.
What are the key properties of [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate?
[1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate has a molecular weight of 440.61 g/mol, XLogP of 5.12, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-[pentanoyl(pentoxy)amino]pentyl] acetate is sourced from PubChem (CID 154959418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).