N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide

C24H31ClFN3OS — CID 67347368

IUPACN-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCCCN1/C(=N/C2C3CC4CC(C3)CC2C4)SCC1N(C(C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C24H31ClFN3OS/c1-3-6-28-22(29(14(2)30)21-5-4-19(25)12-20(21)26)13-31-24(28)27-23-17-8-15-7-16(10-17)11-18(23)9-15/h4-5,12,15-18,22-23H,3,6-11,13H2,1-2H3/b27-24-
InChIKeyMQAOGUPYZOAITR-PNHLSOANSA-N
MW464.05 g/mol
LogP5.80
Rot. Bonds5

About N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide

N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 67347368) has the molecular formula C24H31ClFN3OS and a molecular weight of 464.05 g/mol. Its IUPAC name is N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID67347368
Molecular FormulaC24H31ClFN3OS
Molecular Weight464.05 g/mol
Exact Mass463.19
IUPAC NameN-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCCCN1/C(=N/C2C3CC4CC(C3)CC2C4)SCC1N(C(C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C24H31ClFN3OS/c1-3-6-28-22(29(14(2)30)21-5-4-19(25)12-20(21)26)13-31-24(28)27-23-17-8-15-7-16(10-17)11-18(23)9-15/h4-5,12,15-18,22-23H,3,6-11,13H2,1-2H3/b27-24-
InChIKeyMQAOGUPYZOAITR-PNHLSOANSA-N
XLogP5.80
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[3-(4-chlorophenyl)-1,3-thiazolidin-2-ylidene]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 44128476
N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347202
N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347230
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347366
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347612
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347807
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 67347843
2-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347857
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349159
N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349314
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67349342
N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349354

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 67347368) is N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is CCCN1/C(=N/C2C3CC4CC(C3)CC2C4)SCC1N(C(C)=O)c1ccc(Cl)cc1F.
What is the InChIKey of N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is MQAOGUPYZOAITR-PNHLSOANSA-N. The full InChI is InChI=1S/C24H31ClFN3OS/c1-3-6-28-22(29(14(2)30)21-5-4-19(25)12-20(21)26)13-31-24(28)27-23-17-8-15-7-16(10-17)11-18(23)9-15/h4-5,12,15-18,22-23H,3,6-11,13H2,1-2H3/b27-24-.
What are the key properties of N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 464.05 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).