6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide

C25H26FN3O2S2 — CID 24963142

IUPAC6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide
SMILESCSc1ccc(/C=C(\C(=O)NCCCCCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN3O2S2/c1-32-21-12-6-18(7-13-21)17-22(19-8-10-20(26)11-9-19)24(31)27-14-4-2-3-5-23(30)29-25-28-15-16-33-25/h6-13,15-17H,2-5,14H2,1H3,(H,27,31)(H,28,29,30)/b22-17-
InChIKeyKTUJLWBEKLPPKQ-XLNRJJMWSA-N
MW483.63 g/mol
LogP5.86
Rot. Bonds11

About 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide

6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 24963142) has the molecular formula C25H26FN3O2S2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide
PubChem CID24963142
Molecular FormulaC25H26FN3O2S2
Molecular Weight483.63 g/mol
Exact Mass483.15
IUPAC Name6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide
SMILESCSc1ccc(/C=C(\C(=O)NCCCCCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN3O2S2/c1-32-21-12-6-18(7-13-21)17-22(19-8-10-20(26)11-9-19)24(31)27-14-4-2-3-5-23(30)29-25-28-15-16-33-25/h6-13,15-17H,2-5,14H2,1H3,(H,27,31)(H,28,29,30)/b22-17-
InChIKeyKTUJLWBEKLPPKQ-XLNRJJMWSA-N
XLogP5.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyheptanamide
CID 140553186
6-[[2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(5-methyl-1,3-benzothiazol-2-yl)hexanamide
CID 74374693
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide
CID 140553182
4-fluoro-N-[4-oxo-4-(1,3-thiazol-2-ylamino)butyl]benzamide
CID 60573098
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 24963204
N-hydroxy-6-[[3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoyl]amino]hexanamide
CID 74374714
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
6-[[3-(3,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374695
N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide
CID 74438608
6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 88879251
methanamine;N-(1,3-thiazol-2-yl)hexanamide
CID 143608752
ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide
CID 143455005

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide (CID 24963142) is 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide is CSc1ccc(/C=C(\C(=O)NCCCCCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide?
The InChIKey is KTUJLWBEKLPPKQ-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H26FN3O2S2/c1-32-21-12-6-18(7-13-21)17-22(19-8-10-20(26)11-9-19)24(31)27-14-4-2-3-5-23(30)29-25-28-15-16-33-25/h6-13,15-17H,2-5,14H2,1H3,(H,27,31)(H,28,29,30)/b22-17-.
What are the key properties of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide?
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 483.63 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 24963142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).