[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate

C24H27N3O4S2 — CID 55375351

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(=O)N(c1nc(COC(=O)CCCNC(=O)c2ccsc2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27N3O4S2/c1-15-10-16(2)22(17(3)11-15)27(18(4)28)24-26-20(14-33-24)12-31-21(29)6-5-8-25-23(30)19-7-9-32-13-19/h7,9-11,13-14H,5-6,8,12H2,1-4H3,(H,25,30)
InChIKeyRLKABDYPEZADGJ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.07
Rot. Bonds9

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 55375351) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
PubChem CID55375351
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(=O)N(c1nc(COC(=O)CCCNC(=O)c2ccsc2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27N3O4S2/c1-15-10-16(2)22(17(3)11-15)27(18(4)28)24-26-20(14-33-24)12-31-21(29)6-5-8-25-23(30)19-7-9-32-13-19/h7,9-11,13-14H,5-6,8,12H2,1-4H3,(H,25,30)
InChIKeyRLKABDYPEZADGJ-UHFFFAOYSA-N
XLogP5.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate with MolForge

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Related Compounds

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527095
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442987
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 55306608
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314856
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
N-[4-[[4-(4-fluorobenzoyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 43023463

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate (CID 55375351) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate is CC(=O)N(c1nc(COC(=O)CCCNC(=O)c2ccsc2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is RLKABDYPEZADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-15-10-16(2)22(17(3)11-15)27(18(4)28)24-26-20(14-33-24)12-31-21(29)6-5-8-25-23(30)19-7-9-32-13-19/h7,9-11,13-14H,5-6,8,12H2,1-4H3,(H,25,30).
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 485.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 55375351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).