N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide

C22H25ClN2O2S — CID 24575770

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C22H25ClN2O2S/c23-17-3-1-14(2-4-17)6-18-12-24-20(28-18)25-19(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h1-4,12,15-16,27H,5-11,13H2,(H,24,25,26)
InChIKeyJFNMAFGKBDTLAA-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.05
Rot. Bonds5

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide (PubChem CID 24575770) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide
PubChem CID24575770
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C22H25ClN2O2S/c23-17-3-1-14(2-4-17)6-18-12-24-20(28-18)25-19(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h1-4,12,15-16,27H,5-11,13H2,(H,24,25,26)
InChIKeyJFNMAFGKBDTLAA-UHFFFAOYSA-N
XLogP5.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide (CID 24575770) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide is O=C(CC12CC3CC(CC(O)(C3)C1)C2)Nc1ncc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide?
The InChIKey is JFNMAFGKBDTLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c23-17-3-1-14(2-4-17)6-18-12-24-20(28-18)25-19(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h1-4,12,15-16,27H,5-11,13H2,(H,24,25,26).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide has a molecular weight of 416.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-hydroxy-1-adamantyl)acetamide is sourced from PubChem (CID 24575770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).