2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C22H26N4O4S — CID 94837768

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C22H26N4O4S/c1-16-9-17(2)11-18(10-16)14-31-15-22(27)24-23-13-19-12-20(26(28)29)3-4-21(19)25-5-7-30-8-6-25/h3-4,9-13H,5-8,14-15H2,1-2H3,(H,24,27)/b23-13-
InChIKeyDYWCQAWPHFTOSK-QRVIBDJDSA-N
MW442.54 g/mol
LogP3.43
Rot. Bonds8

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 94837768) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
PubChem CID94837768
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C22H26N4O4S/c1-16-9-17(2)11-18(10-16)14-31-15-22(27)24-23-13-19-12-20(26(28)29)3-4-21(19)25-5-7-30-8-6-25/h3-4,9-13H,5-8,14-15H2,1-2H3,(H,24,27)/b23-13-
InChIKeyDYWCQAWPHFTOSK-QRVIBDJDSA-N
XLogP3.43
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 92660635
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98093667
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 3775043

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 94837768) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)cc(CSCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is DYWCQAWPHFTOSK-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-16-9-17(2)11-18(10-16)14-31-15-22(27)24-23-13-19-12-20(26(28)29)3-4-21(19)25-5-7-30-8-6-25/h3-4,9-13H,5-8,14-15H2,1-2H3,(H,24,27)/b23-13-.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 94837768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).