3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide

C22H27N3O3S — CID 126122043

IUPAC3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16(2)24-22(27)15-28-19-8-6-18(7-9-19)14-23-25-21(26)12-13-29-20-10-4-17(3)5-11-20/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,27)(H,25,26)/b23-14-
InChIKeyJZFPDGVQGARFJX-UCQKPKSFSA-N
MW413.54 g/mol
LogP3.53
Rot. Bonds10

About 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide

3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide (PubChem CID 126122043) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
PubChem CID126122043
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16(2)24-22(27)15-28-19-8-6-18(7-9-19)14-23-25-21(26)12-13-29-20-10-4-17(3)5-11-20/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,27)(H,25,26)/b23-14-
InChIKeyJZFPDGVQGARFJX-UCQKPKSFSA-N
XLogP3.53
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 126126523
2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 5349368
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 2531077
N'-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propan-2-ylpropanediamide
CID 94863681
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410676
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410677
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137795
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 5420731

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide (CID 126122043) is 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide is Cc1ccc(SCCC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide?
The InChIKey is JZFPDGVQGARFJX-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)24-22(27)15-28-19-8-6-18(7-9-19)14-23-25-21(26)12-13-29-20-10-4-17(3)5-11-20/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,27)(H,25,26)/b23-14-.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide has a molecular weight of 413.54 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 126122043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).