4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine

C22H25FN4S — CID 143695876

IUPAC4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine
SMILESC=C(C)N(Cc1csc(N(C)c2ccc(F)cc2)n1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H25FN4S/c1-16(2)27(21-12-10-19(11-13-21)25(3)4)14-18-15-28-22(24-18)26(5)20-8-6-17(23)7-9-20/h6-13,15H,1,14H2,2-5H3
InChIKeyGDGDHVLFPXENLM-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.66
Rot. Bonds7

About 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine

4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine (PubChem CID 143695876) has the molecular formula C22H25FN4S and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine
PubChem CID143695876
Molecular FormulaC22H25FN4S
Molecular Weight396.54 g/mol
Exact Mass396.18
IUPAC Name4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine
SMILESC=C(C)N(Cc1csc(N(C)c2ccc(F)cc2)n1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H25FN4S/c1-16(2)27(21-12-10-19(11-13-21)25(3)4)14-18-15-28-22(24-18)26(5)20-8-6-17(23)7-9-20/h6-13,15H,1,14H2,2-5H3
InChIKeyGDGDHVLFPXENLM-UHFFFAOYSA-N
XLogP5.66
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine (CID 143695876) is 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine is C=C(C)N(Cc1csc(N(C)c2ccc(F)cc2)n1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The InChIKey is GDGDHVLFPXENLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4S/c1-16(2)27(21-12-10-19(11-13-21)25(3)4)14-18-15-28-22(24-18)26(5)20-8-6-17(23)7-9-20/h6-13,15H,1,14H2,2-5H3.
What are the key properties of 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine has a molecular weight of 396.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]methyl]-1-N,1-N-dimethyl-4-N-prop-1-en-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 143695876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).