2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

C26H31F6N3OS — CID 87365569

IUPAC2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N3OS/c1-14(2)35-21(13-37-23(35)34-24-10-15-3-16(11-24)5-17(4-15)12-24)9-22(36)33-20-7-18(25(27,28)29)6-19(8-20)26(30,31)32/h6-8,14-17,21H,3-5,9-13H2,1-2H3,(H,33,36)/b34-23-
InChIKeyAZVVMGVDILWATO-XSVYLIDLSA-N
MW547.61 g/mol
LogP7.20
Rot. Bonds5

About 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 87365569) has the molecular formula C26H31F6N3OS and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID87365569
Molecular FormulaC26H31F6N3OS
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N3OS/c1-14(2)35-21(13-37-23(35)34-24-10-15-3-16(11-24)5-17(4-15)12-24)9-22(36)33-20-7-18(25(27,28)29)6-19(8-20)26(30,31)32/h6-8,14-17,21H,3-5,9-13H2,1-2H3,(H,33,36)/b34-23-
InChIKeyAZVVMGVDILWATO-XSVYLIDLSA-N
XLogP7.20
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.20
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

N-(4-fluoro-3-(trifluoromethyl)phenyl)-2-(7-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 44044824
2-[2-[3,5-bis(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-methyl-N-phenylacetamide
CID 136335345
N-(3,5-bis(trifluoromethyl)phenyl)-2-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 44044791
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 59250516
2-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-[3-(difluoromethyl)phenyl]acetamide
CID 67346323
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67347181
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347199
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67347200
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347227
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67347228
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347366
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 87365569) is 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is CC(C)N1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is AZVVMGVDILWATO-XSVYLIDLSA-N. The full InChI is InChI=1S/C26H31F6N3OS/c1-14(2)35-21(13-37-23(35)34-24-10-15-3-16(11-24)5-17(4-15)12-24)9-22(36)33-20-7-18(25(27,28)29)6-19(8-20)26(30,31)32/h6-8,14-17,21H,3-5,9-13H2,1-2H3,(H,33,36)/b34-23-.
What are the key properties of 2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 547.61 g/mol, XLogP of 7.20, 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-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87365569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).