2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide

C24H31ClFN3OS — CID 67349759

IUPAC2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C24H31ClFN3OS/c1-2-5-29-19(10-22(30)27-21-9-18(25)3-4-20(21)26)14-31-23(29)28-24-11-15-6-16(12-24)8-17(7-15)13-24/h3-4,9,15-17,19H,2,5-8,10-14H2,1H3,(H,27,30)/b28-23-
InChIKeyUTEBJRNICYSBBX-NFFVHWSESA-N
MW464.05 g/mol
LogP5.96
Rot. Bonds6

About 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide

2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (PubChem CID 67349759) has the molecular formula C24H31ClFN3OS and a molecular weight of 464.05 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
PubChem CID67349759
Molecular FormulaC24H31ClFN3OS
Molecular Weight464.05 g/mol
Exact Mass463.19
IUPAC Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C24H31ClFN3OS/c1-2-5-29-19(10-22(30)27-21-9-18(25)3-4-20(21)26)14-31-23(29)28-24-11-15-6-16(12-24)8-17(7-15)13-24/h3-4,9,15-17,19H,2,5-8,10-14H2,1H3,(H,27,30)/b28-23-
InChIKeyUTEBJRNICYSBBX-NFFVHWSESA-N
XLogP5.96
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (CID 67349759) is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is CCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The InChIKey is UTEBJRNICYSBBX-NFFVHWSESA-N. The full InChI is InChI=1S/C24H31ClFN3OS/c1-2-5-29-19(10-22(30)27-21-9-18(25)3-4-20(21)26)14-31-23(29)28-24-11-15-6-16(12-24)8-17(7-15)13-24/h3-4,9,15-17,19H,2,5-8,10-14H2,1H3,(H,27,30)/b28-23-.
What are the key properties of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide has a molecular weight of 464.05 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67349759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).