[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C21H22N2O3S2 — CID 45352964

IUPAC[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccsc2)n1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O3S2/c1-13(18(24)22-16-7-5-15(6-8-16)21(2,3)4)26-20(25)17-12-28-19(23-17)14-9-10-27-11-14/h5-13H,1-4H3,(H,22,24)
InChIKeyACRSSVFMZMMJTA-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.35
Rot. Bonds5

About [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 45352964) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
PubChem CID45352964
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2ccsc2)n1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O3S2/c1-13(18(24)22-16-7-5-15(6-8-16)21(2,3)4)26-20(25)17-12-28-19(23-17)14-9-10-27-11-14/h5-13H,1-4H3,(H,22,24)
InChIKeyACRSSVFMZMMJTA-UHFFFAOYSA-N
XLogP5.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659561
(1-anilino-1-oxopropan-2-yl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402825
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 26004581
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824515
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659507
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130088
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 45352964) is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2ccsc2)n1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is ACRSSVFMZMMJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13(18(24)22-16-7-5-15(6-8-16)21(2,3)4)26-20(25)17-12-28-19(23-17)14-9-10-27-11-14/h5-13H,1-4H3,(H,22,24).
What are the key properties of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45352964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).