N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide

C23H20FN3O2S — CID 146531681

IUPACN-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cccc(CC(=O)Nc3ncc(C4CC4)s3)c2)cc1F
InChIInChI=1S/C23H20FN3O2S/c1-2-21(28)26-19-9-8-17(12-18(19)24)16-5-3-4-14(10-16)11-22(29)27-23-25-13-20(30-23)15-6-7-15/h2-5,8-10,12-13,15H,1,6-7,11H2,(H,26,28)(H,25,27,29)
InChIKeyZZMNYZLFKVZUEM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.13
Rot. Bonds7

About N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide

N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 146531681) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide
PubChem CID146531681
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cccc(CC(=O)Nc3ncc(C4CC4)s3)c2)cc1F
InChIInChI=1S/C23H20FN3O2S/c1-2-21(28)26-19-9-8-17(12-18(19)24)16-5-3-4-14(10-16)11-22(29)27-23-25-13-20(30-23)15-6-7-15/h2-5,8-10,12-13,15H,1,6-7,11H2,(H,26,28)(H,25,27,29)
InChIKeyZZMNYZLFKVZUEM-UHFFFAOYSA-N
XLogP5.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide with MolForge

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Related Compounds

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N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide
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N-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]prop-2-enamide
CID 134245609
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CID 138701156
2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992
N-[2-cyano-4-[3-(2-oxoethyl)phenyl]phenyl]prop-2-enamide
CID 170405209
N-[2-fluoro-4-(furan-2-yl)phenyl]prop-2-enamide
CID 166408328
N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681
2-(2-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 47028162
2-[2-fluoro-4-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-[5-(oxan-4-yl)-1,3-thiazol-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide (CID 146531681) is N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cccc(CC(=O)Nc3ncc(C4CC4)s3)c2)cc1F.
What is the InChIKey of N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is ZZMNYZLFKVZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-2-21(28)26-19-9-8-17(12-18(19)24)16-5-3-4-14(10-16)11-22(29)27-23-25-13-20(30-23)15-6-7-15/h2-5,8-10,12-13,15H,1,6-7,11H2,(H,26,28)(H,25,27,29).
What are the key properties of N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide?
N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 146531681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).