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

C29H29FN2O3S — CID 88879251

IUPAC6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCNC(=O)C(=Cc1ccc(C=S)cc1)c1ccc(F)cc1)NOCc1ccccc1
InChIInChI=1S/C29H29FN2O3S/c30-26-16-14-25(15-17-26)27(19-22-10-12-24(21-36)13-11-22)29(34)31-18-6-2-5-9-28(33)32-35-20-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20H2,(H,31,34)(H,32,33)
InChIKeyJVEXDONWASTNSX-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.64
Rot. Bonds13

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

6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide (PubChem CID 88879251) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
PubChem CID88879251
Molecular FormulaC29H29FN2O3S
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCNC(=O)C(=Cc1ccc(C=S)cc1)c1ccc(F)cc1)NOCc1ccccc1
InChIInChI=1S/C29H29FN2O3S/c30-26-16-14-25(15-17-26)27(19-22-10-12-24(21-36)13-11-22)29(34)31-18-6-2-5-9-28(33)32-35-20-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20H2,(H,31,34)(H,32,33)
InChIKeyJVEXDONWASTNSX-UHFFFAOYSA-N
XLogP5.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 24963204
7-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyheptanamide
CID 140553186
6-[[3-(3,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374695
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
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
7-amino-N-phenylmethoxyheptanamide
CID 59535540
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide (CID 88879251) is 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide is O=C(CCCCCNC(=O)C(=Cc1ccc(C=S)cc1)c1ccc(F)cc1)NOCc1ccccc1.
What is the InChIKey of 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
The InChIKey is JVEXDONWASTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3S/c30-26-16-14-25(15-17-26)27(19-22-10-12-24(21-36)13-11-22)29(34)31-18-6-2-5-9-28(33)32-35-20-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20H2,(H,31,34)(H,32,33).
What are the key properties of 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide?
6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide has a molecular weight of 504.63 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)-3-(4-methanethioylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 88879251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).