2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride

C20H29ClN4O3S — CID 67348570

IUPAC2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCC1S/C(=N\C2CCCCCC2)N(C)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H28N4O3S.ClH/c1-14-18(13-19(25)21-16-9-11-17(12-10-16)24(26)27)23(2)20(28-14)22-15-7-5-3-4-6-8-15;/h9-12,14-15,18H,3-8,13H2,1-2H3,(H,21,25);1H/b22-20-;
InChIKeyLIDWNVKABFQTOH-KGYDJYTLSA-N
MW441.00 g/mol
LogP4.86
Rot. Bonds5

About 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride

2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 67348570) has the molecular formula C20H29ClN4O3S and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride
PubChem CID67348570
Molecular FormulaC20H29ClN4O3S
Molecular Weight441.00 g/mol
Exact Mass440.16
IUPAC Name2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCC1S/C(=N\C2CCCCCC2)N(C)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H28N4O3S.ClH/c1-14-18(13-19(25)21-16-9-11-17(12-10-16)24(26)27)23(2)20(28-14)22-15-7-5-3-4-6-8-15;/h9-12,14-15,18H,3-8,13H2,1-2H3,(H,21,25);1H/b22-20-;
InChIKeyLIDWNVKABFQTOH-KGYDJYTLSA-N
XLogP4.86
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349479
2-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-methoxyphenyl)acetamide
CID 67348430
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
N-(4-bromophenyl)-2-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67348468
N-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 67349054
2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-ethylphenyl)acetamide
CID 67347610
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8583375
2-(2-cycloheptylimino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 3524942
2-(2-cyclohexylimino-5-methyl-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)acetamide
CID 2998159
2-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 67347825
2-[methyl-(4-methylcyclohexyl)amino]-N-(4-nitrophenyl)acetamide
CID 55381834
N-(4-chlorophenyl)-2-(3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)acetamide;hydrochloride
CID 67347786

Frequently Asked Questions

What is the IUPAC name of 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride (CID 67348570) is 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride is CC1S/C(=N\C2CCCCCC2)N(C)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is LIDWNVKABFQTOH-KGYDJYTLSA-N. The full InChI is InChI=1S/C20H28N4O3S.ClH/c1-14-18(13-19(25)21-16-9-11-17(12-10-16)24(26)27)23(2)20(28-14)22-15-7-5-3-4-6-8-15;/h9-12,14-15,18H,3-8,13H2,1-2H3,(H,21,25);1H/b22-20-;.
What are the key properties of 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride?
2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 441.00 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cycloheptylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 67348570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).