2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide

C21H23ClN4O3S — CID 126006483

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN4O3S/c22-18-6-4-16(5-7-18)14-30-15-21(27)24-23-13-17-12-19(26(28)29)8-9-20(17)25-10-2-1-3-11-25/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,27)/b23-13-
InChIKeyXWVYCWUJPMQKSI-QRVIBDJDSA-N
MW446.96 g/mol
LogP4.62
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide (PubChem CID 126006483) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
PubChem CID126006483
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN4O3S/c22-18-6-4-16(5-7-18)14-30-15-21(27)24-23-13-17-12-19(26(28)29)8-9-20(17)25-10-2-1-3-11-25/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,27)/b23-13-
InChIKeyXWVYCWUJPMQKSI-QRVIBDJDSA-N
XLogP4.62
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126002124
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide (CID 126006483) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide is O=C(CSCc1ccc(Cl)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The InChIKey is XWVYCWUJPMQKSI-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c22-18-6-4-16(5-7-18)14-30-15-21(27)24-23-13-17-12-19(26(28)29)8-9-20(17)25-10-2-1-3-11-25/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,27)/b23-13-.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide has a molecular weight of 446.96 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126006483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).