5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C29H32FN3O5S — CID 23107408

IUPAC5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(OCCCCF)ccc2NC(=O)c2cccc(CSCCO)c2)cc1
InChIInChI=1S/C29H32FN3O5S/c1-37-24-9-7-21(8-10-24)19-31-33-29(36)26-18-25(38-15-3-2-13-30)11-12-27(26)32-28(35)23-6-4-5-22(17-23)20-39-16-14-34/h4-12,17-19,34H,2-3,13-16,20H2,1H3,(H,32,35)(H,33,36)/b31-19+
InChIKeyQPQGUHWHCRGEIV-ZCTHSVRISA-N
MW553.66 g/mol
LogP5.07
Rot. Bonds15

About 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 23107408) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID23107408
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(OCCCCF)ccc2NC(=O)c2cccc(CSCCO)c2)cc1
InChIInChI=1S/C29H32FN3O5S/c1-37-24-9-7-21(8-10-24)19-31-33-29(36)26-18-25(38-15-3-2-13-30)11-12-27(26)32-28(35)23-6-4-5-22(17-23)20-39-16-14-34/h4-12,17-19,34H,2-3,13-16,20H2,1H3,(H,32,35)(H,33,36)/b31-19+
InChIKeyQPQGUHWHCRGEIV-ZCTHSVRISA-N
XLogP5.07
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide
CID 77403292
2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637619
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
CID 23108086
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
5-chloro-2-[[3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 58712758
2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
CID 66639000
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4314074
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66640870
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66638250

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 23107408) is 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cc(OCCCCF)ccc2NC(=O)c2cccc(CSCCO)c2)cc1.
What is the InChIKey of 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is QPQGUHWHCRGEIV-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-37-24-9-7-21(8-10-24)19-31-33-29(36)26-18-25(38-15-3-2-13-30)11-12-27(26)32-28(35)23-6-4-5-22(17-23)20-39-16-14-34/h4-12,17-19,34H,2-3,13-16,20H2,1H3,(H,32,35)(H,33,36)/b31-19+.
What are the key properties of 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 553.66 g/mol, XLogP of 5.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).