6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide

C29H31FN2O3S — CID 24963204

IUPAC6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
SMILESCSc1ccc(/C=C(\C(=O)NCCCCCC(=O)NOCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O3S/c1-36-26-17-11-22(12-18-26)20-27(24-13-15-25(30)16-14-24)29(34)31-19-7-3-6-10-28(33)32-35-21-23-8-4-2-5-9-23/h2,4-5,8-9,11-18,20H,3,6-7,10,19,21H2,1H3,(H,31,34)(H,32,33)/b27-20-
InChIKeyQGHHLPXZLKETPT-OOAXWGSJSA-N
MW506.64 g/mol
LogP6.01
Rot. Bonds13

About 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide

6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide (PubChem CID 24963204) has the molecular formula C29H31FN2O3S and a molecular weight of 506.64 g/mol. Its IUPAC name is 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
PubChem CID24963204
Molecular FormulaC29H31FN2O3S
Molecular Weight506.64 g/mol
Exact Mass506.20
IUPAC Name6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
SMILESCSc1ccc(/C=C(\C(=O)NCCCCCC(=O)NOCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O3S/c1-36-26-17-11-22(12-18-26)20-27(24-13-15-25(30)16-14-24)29(34)31-19-7-3-6-10-28(33)32-35-21-23-8-4-2-5-9-23/h2,4-5,8-9,11-18,20H,3,6-7,10,19,21H2,1H3,(H,31,34)(H,32,33)/b27-20-
InChIKeyQGHHLPXZLKETPT-OOAXWGSJSA-N
XLogP6.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 88879251
7-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyheptanamide
CID 140553186
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide
CID 140553182
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)hexanamide
CID 24963142
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
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-methylsulfonylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 140553192
N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide
CID 74438608
N-hydroxy-6-[[3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoyl]amino]hexanamide
CID 74374714
6-[[3-(3,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374695
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide (CID 24963204) is 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide is CSc1ccc(/C=C(\C(=O)NCCCCCC(=O)NOCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The InChIKey is QGHHLPXZLKETPT-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H31FN2O3S/c1-36-26-17-11-22(12-18-26)20-27(24-13-15-25(30)16-14-24)29(34)31-19-7-3-6-10-28(33)32-35-21-23-8-4-2-5-9-23/h2,4-5,8-9,11-18,20H,3,6-7,10,19,21H2,1H3,(H,31,34)(H,32,33)/b27-20-.
What are the key properties of 6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide has a molecular weight of 506.64 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylmethoxyhexanamide is sourced from PubChem (CID 24963204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).