N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

C28H24FN3O2S2 — CID 18899245

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H24FN3O2S2/c1-2-25(27(34)32-28-31-24(18-35-28)20-12-14-21(29)15-13-20)36-23-10-6-9-22(17-23)30-26(33)16-11-19-7-4-3-5-8-19/h3-18,25H,2H2,1H3,(H,30,33)(H,31,32,34)/b16-11+
InChIKeySCESSAWLQDLJHB-LFIBNONCSA-N
MW517.65 g/mol
LogP7.11
Rot. Bonds9

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18899245) has the molecular formula C28H24FN3O2S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
PubChem CID18899245
Molecular FormulaC28H24FN3O2S2
Molecular Weight517.65 g/mol
Exact Mass517.13
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H24FN3O2S2/c1-2-25(27(34)32-28-31-24(18-35-28)20-12-14-21(29)15-13-20)36-23-10-6-9-22(17-23)30-26(33)16-11-19-7-4-3-5-8-19/h3-18,25H,2H2,1H3,(H,30,33)(H,31,32,34)/b16-11+
InChIKeySCESSAWLQDLJHB-LFIBNONCSA-N
XLogP7.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18899212
N-[(Z)-3-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303400
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 18912525
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (CID 18899245) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is SCESSAWLQDLJHB-LFIBNONCSA-N. The full InChI is InChI=1S/C28H24FN3O2S2/c1-2-25(27(34)32-28-31-24(18-35-28)20-12-14-21(29)15-13-20)36-23-10-6-9-22(17-23)30-26(33)16-11-19-7-4-3-5-8-19/h3-18,25H,2H2,1H3,(H,30,33)(H,31,32,34)/b16-11+.
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 517.65 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18899245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).