N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

C19H23N3O2S — CID 50854136

IUPACN-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2ccn(C3CCCC3)c2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-17-6-8-18(9-7-17)25-14-19(23)21-20-12-15-10-11-22(13-15)16-4-2-3-5-16/h6-13,16H,2-5,14H2,1H3,(H,21,23)/b20-12+
InChIKeyZZKVHWDMGHRGKI-UDWIEESQSA-N
MW357.48 g/mol
LogP3.85
Rot. Bonds7

About N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 50854136) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID50854136
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2ccn(C3CCCC3)c2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-17-6-8-18(9-7-17)25-14-19(23)21-20-12-15-10-11-22(13-15)16-4-2-3-5-16/h6-13,16H,2-5,14H2,1H3,(H,21,23)/b20-12+
InChIKeyZZKVHWDMGHRGKI-UDWIEESQSA-N
XLogP3.85
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 135716269
2-(3-bromophenoxy)-N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]acetamide
CID 50854100
2-(3-chlorophenoxy)-N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]acetamide
CID 50854147
N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide
CID 50854108
N-[(Z)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 50854226
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 50855314
N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50855547
N-[(E)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 50854462
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
N-[(Z)-(1-cyclopentylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 50854256
N-cyclopentyloxy-2-(4-methoxyphenyl)sulfanylacetamide
CID 83201947

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (CID 50854136) is N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)N/N=C/c2ccn(C3CCCC3)c2)cc1.
What is the InChIKey of N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is ZZKVHWDMGHRGKI-UDWIEESQSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-17-6-8-18(9-7-17)25-14-19(23)21-20-12-15-10-11-22(13-15)16-4-2-3-5-16/h6-13,16H,2-5,14H2,1H3,(H,21,23)/b20-12+.
What are the key properties of N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 357.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 50854136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).