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

C24H31ClFN3OS — CID 67347809

IUPACN-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1F)C1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C(C)C
InChIInChI=1S/C24H31ClFN3OS/c1-14(2)28-22(29(15(3)30)21-5-4-19(25)9-20(21)26)13-31-23(28)27-24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,14,16-18,22H,6-8,10-13H2,1-3H3/b27-23-
InChIKeyMYNOLBDXYULPKV-VYIQYICTSA-N
MW464.05 g/mol
LogP5.94
Rot. Bonds4

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

N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 67347809) has the molecular formula C24H31ClFN3OS and a molecular weight of 464.05 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID67347809
Molecular FormulaC24H31ClFN3OS
Molecular Weight464.05 g/mol
Exact Mass463.19
IUPAC NameN-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1F)C1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C(C)C
InChIInChI=1S/C24H31ClFN3OS/c1-14(2)28-22(29(15(3)30)21-5-4-19(25)9-20(21)26)13-31-23(28)27-24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,14,16-18,22H,6-8,10-13H2,1-3H3/b27-23-
InChIKeyMYNOLBDXYULPKV-VYIQYICTSA-N
XLogP5.94
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.94
H-Bond Donors ≤ 50
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 N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 67347809) is N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is CC(=O)N(c1ccc(Cl)cc1F)C1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C(C)C.
What is the InChIKey of N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is MYNOLBDXYULPKV-VYIQYICTSA-N. The full InChI is InChI=1S/C24H31ClFN3OS/c1-14(2)28-22(29(15(3)30)21-5-4-19(25)9-20(21)26)13-31-23(28)27-24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,14,16-18,22H,6-8,10-13H2,1-3H3/b27-23-.
What are the key properties of N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 464.05 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).