N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide

C29H29N3OS — CID 5045046

IUPACN-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H29N3OS/c1-20(22-14-16-25(17-15-22)29(2,3)4)31-32-28(33)24-12-10-21(11-13-24)19-34-26-9-5-7-23-8-6-18-30-27(23)26/h5-18H,19H2,1-4H3,(H,32,33)
InChIKeyOUUZUVSFBLSWRN-UHFFFAOYSA-N
MW467.64 g/mol
LogP6.98
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide

N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide (PubChem CID 5045046) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
PubChem CID5045046
Molecular FormulaC29H29N3OS
Molecular Weight467.64 g/mol
Exact Mass467.20
IUPAC NameN-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H29N3OS/c1-20(22-14-16-25(17-15-22)29(2,3)4)31-32-28(33)24-12-10-21(11-13-24)19-34-26-9-5-7-23-8-6-18-30-27(23)26/h5-18H,19H2,1-4H3,(H,32,33)
InChIKeyOUUZUVSFBLSWRN-UHFFFAOYSA-N
XLogP6.98
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dihydroxyphenyl)methylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
CID 2350508
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
N-[1-(4-tert-butylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4836871
4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 15787905
(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide
CID 7261508
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide
CID 31289054
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
(2S)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-hydroxy-2-phenylacetamide
CID 6341466
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3900652
N-[1-(4-ethylphenyl)ethylideneamino]benzamide
CID 5085468
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 22830939

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide (CID 5045046) is N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide is CC(=NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide?
The InChIKey is OUUZUVSFBLSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-20(22-14-16-25(17-15-22)29(2,3)4)31-32-28(33)24-12-10-21(11-13-24)19-34-26-9-5-7-23-8-6-18-30-27(23)26/h5-18H,19H2,1-4H3,(H,32,33).
What are the key properties of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide?
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide has a molecular weight of 467.64 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 5045046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).