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

C25H35N3OS — CID 67348653

IUPAC2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(C)C)cc1
InChIInChI=1S/C25H35N3OS/c1-16(2)28-22(11-23(29)26-21-6-4-17(3)5-7-21)15-30-24(28)27-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,16,18-20,22H,8-15H2,1-3H3,(H,26,29)/b27-24-
InChIKeyYXNKPMLGXCGAHY-PNHLSOANSA-N
MW425.64 g/mol
LogP5.47
Rot. Bonds5

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

2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 67348653) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID67348653
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(C)C)cc1
InChIInChI=1S/C25H35N3OS/c1-16(2)28-22(11-23(29)26-21-6-4-17(3)5-7-21)15-30-24(28)27-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,16,18-20,22H,8-15H2,1-3H3,(H,26,29)/b27-24-
InChIKeyYXNKPMLGXCGAHY-PNHLSOANSA-N
XLogP5.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 87365569
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 67349215
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride
CID 67349545
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 67349095
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride
CID 67348291
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67349158
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349157
2-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-methylphenyl)acetamide
CID 67348533
2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 51530431
2-(2-cyclopropylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 67347315
2-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-methylphenyl)acetamide
CID 67348562
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide (CID 67348653) is 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(C)C)cc1.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is YXNKPMLGXCGAHY-PNHLSOANSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-16(2)28-22(11-23(29)26-21-6-4-17(3)5-7-21)15-30-24(28)27-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-7,16,18-20,22H,8-15H2,1-3H3,(H,26,29)/b27-24-.
What are the key properties of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide?
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 425.64 g/mol, XLogP of 5.47, 5 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-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 67348653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).