N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide

C32H38N4O3S — CID 23108086

IUPACN-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(N3CCC(C)CC3)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C
InChIInChI=1S/C32H38N4O3S/c1-22-11-13-36(14-12-22)28-9-10-30(34-31(38)27-6-4-5-26(18-27)21-40-16-15-37)29(19-28)32(39)35-33-20-25-8-7-23(2)24(3)17-25/h4-10,17-20,22,37H,11-16,21H2,1-3H3,(H,34,38)(H,35,39)/b33-20+
InChIKeyYTKQQFGBMMLHQI-FMFFXOCNSA-N
MW558.75 g/mol
LogP5.78
Rot. Bonds10

About N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide

N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide (PubChem CID 23108086) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
PubChem CID23108086
Molecular FormulaC32H38N4O3S
Molecular Weight558.75 g/mol
Exact Mass558.27
IUPAC NameN-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(N3CCC(C)CC3)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C
InChIInChI=1S/C32H38N4O3S/c1-22-11-13-36(14-12-22)28-9-10-30(34-31(38)27-6-4-5-26(18-27)21-40-16-15-37)29(19-28)32(39)35-33-20-25-8-7-23(2)24(3)17-25/h4-10,17-20,22,37H,11-16,21H2,1-3H3,(H,34,38)(H,35,39)/b33-20+
InChIKeyYTKQQFGBMMLHQI-FMFFXOCNSA-N
XLogP5.78
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
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
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 23107903
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66638739
5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107408
(2R)-2-amino-3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 172933736
N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 66639324

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide?
The IUPAC name of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide (CID 23108086) is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide?
The canonical SMILES for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide is Cc1ccc(/C=N/NC(=O)c2cc(N3CCC(C)CC3)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C.
What is the InChIKey of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide?
The InChIKey is YTKQQFGBMMLHQI-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-22-11-13-36(14-12-22)28-9-10-30(34-31(38)27-6-4-5-26(18-27)21-40-16-15-37)29(19-28)32(39)35-33-20-25-8-7-23(2)24(3)17-25/h4-10,17-20,22,37H,11-16,21H2,1-3H3,(H,34,38)(H,35,39)/b33-20+.
What are the key properties of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide?
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 558.75 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 23108086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).