3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide

C20H25N3O2S — CID 75128821

IUPAC3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
SMILESCCCCCCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C20H25N3O2S/c1-3-4-5-9-14-21-19(25)13-12-17-15-26-20(22-17)23(16(2)24)18-10-7-6-8-11-18/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,21,25)
InChIKeyMPZUUWVZGVWUAN-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.54
Rot. Bonds9

About 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide (PubChem CID 75128821) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
PubChem CID75128821
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
SMILESCCCCCCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C20H25N3O2S/c1-3-4-5-9-14-21-19(25)13-12-17-15-26-20(22-17)23(16(2)24)18-10-7-6-8-11-18/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,21,25)
InChIKeyMPZUUWVZGVWUAN-UHFFFAOYSA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
CID 29204736
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide
CID 55597221
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)prop-2-enamide
CID 9185047
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide?
The IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide (CID 75128821) is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide?
The canonical SMILES for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide is CCCCCCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2)n1.
What is the InChIKey of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide?
The InChIKey is MPZUUWVZGVWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-4-5-9-14-21-19(25)13-12-17-15-26-20(22-17)23(16(2)24)18-10-7-6-8-11-18/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,21,25).
What are the key properties of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide?
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide has a molecular weight of 371.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide is sourced from PubChem (CID 75128821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).