3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide

C22H27N3O2S — CID 45109011

IUPAC3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-4-5-6-10-21(26)24-19-9-7-8-18(15-19)22(27)25-23-16-17-11-13-20(28-2)14-12-17/h7-9,11-16H,3-6,10H2,1-2H3,(H,24,26)(H,25,27)/b23-16+
InChIKeyWPQWVWDVPNWKKB-XQNSMLJCSA-N
MW397.54 g/mol
LogP5.08
Rot. Bonds10

About 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide

3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 45109011) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
PubChem CID45109011
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-4-5-6-10-21(26)24-19-9-7-8-18(15-19)22(27)25-23-16-17-11-13-20(28-2)14-12-17/h7-9,11-16H,3-6,10H2,1-2H3,(H,24,26)(H,25,27)/b23-16+
InChIKeyWPQWVWDVPNWKKB-XQNSMLJCSA-N
XLogP5.08
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
CID 45109635
[4-[[[3-(heptanoylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6733357
N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide
CID 45109580
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
3-(heptanoylamino)-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135414090
3-(heptanoylamino)benzamide
CID 54789184
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(pentanoylamino)benzamide
CID 135569761
N-(benzylideneamino)-4-(pentanoylamino)benzamide
CID 4926082
N-[(E)-benzylideneamino]-4-(pentanoylamino)benzamide
CID 6232539
2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6876593

Frequently Asked Questions

What is the IUPAC name of 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (CID 45109011) is 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is CCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(SC)cc2)c1.
What is the InChIKey of 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is WPQWVWDVPNWKKB-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-4-5-6-10-21(26)24-19-9-7-8-18(15-19)22(27)25-23-16-17-11-13-20(28-2)14-12-17/h7-9,11-16H,3-6,10H2,1-2H3,(H,24,26)(H,25,27)/b23-16+.
What are the key properties of 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 397.54 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 45109011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).