[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

C22H23N3O4S — CID 45354391

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3O4S/c1-15(21(26)24-17-6-8-19(9-7-17)25(2)3)29-22(27)16-4-10-20(11-5-16)28-12-18-13-30-14-23-18/h4-11,13-15H,12H2,1-3H3,(H,24,26)
InChIKeyNQNWFTAGCRGTFL-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.97
Rot. Bonds8

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 45354391) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID45354391
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3O4S/c1-15(21(26)24-17-6-8-19(9-7-17)25(2)3)29-22(27)16-4-10-20(11-5-16)28-12-18-13-30-14-23-18/h4-11,13-15H,12H2,1-3H3,(H,24,26)
InChIKeyNQNWFTAGCRGTFL-UHFFFAOYSA-N
XLogP3.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
N-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenoxy)propanamide
CID 53267102
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 55417663
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 45354391) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is CC(OC(=O)c1ccc(OCc2cscn2)cc1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is NQNWFTAGCRGTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15(21(26)24-17-6-8-19(9-7-17)25(2)3)29-22(27)16-4-10-20(11-5-16)28-12-18-13-30-14-23-18/h4-11,13-15H,12H2,1-3H3,(H,24,26).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 45354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).