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

C24H29ClFN3OS — CID 67347616

IUPACN-[2-(1-adamantylimino)-3-cyclopropyl-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)N1C1CC1
InChIInChI=1S/C24H29ClFN3OS/c1-14(30)28(21-5-2-18(25)9-20(21)26)22-13-31-23(29(22)19-3-4-19)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2,5,9,15-17,19,22H,3-4,6-8,10-13H2,1H3/b27-23+
InChIKeyHMWGHDFOOLCIOY-SLEBQGDGSA-N
MW462.03 g/mol
LogP5.69
Rot. Bonds4

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

N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 67347616) has the molecular formula C24H29ClFN3OS and a molecular weight of 462.03 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID67347616
Molecular FormulaC24H29ClFN3OS
Molecular Weight462.03 g/mol
Exact Mass461.17
IUPAC NameN-[2-(1-adamantylimino)-3-cyclopropyl-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)N1C1CC1
InChIInChI=1S/C24H29ClFN3OS/c1-14(30)28(21-5-2-18(25)9-20(21)26)22-13-31-23(29(22)19-3-4-19)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2,5,9,15-17,19,22H,3-4,6-8,10-13H2,1H3/b27-23+
InChIKeyHMWGHDFOOLCIOY-SLEBQGDGSA-N
XLogP5.69
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 55.69
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-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 67347616) is N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylimino)-3-cyclopropyl-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)N1C1CC1.
What is the InChIKey of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is HMWGHDFOOLCIOY-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H29ClFN3OS/c1-14(30)28(21-5-2-18(25)9-20(21)26)22-13-31-23(29(22)19-3-4-19)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2,5,9,15-17,19,22H,3-4,6-8,10-13H2,1H3/b27-23+.
What are the key properties of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 462.03 g/mol, XLogP of 5.69, 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-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).