2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide

C22H27ClFN3OS — CID 67347843

IUPAC2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H27ClFN3OS/c1-27-17(8-20(28)25-19-7-16(23)2-3-18(19)24)12-29-21(27)26-22-9-13-4-14(10-22)6-15(5-13)11-22/h2-3,7,13-15,17H,4-6,8-12H2,1H3,(H,25,28)/b26-21-
InChIKeyFUGBADPCNBNAGS-QLYXXIJNSA-N
MW436.00 g/mol
LogP5.18
Rot. Bonds4

About 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (PubChem CID 67347843) has the molecular formula C22H27ClFN3OS and a molecular weight of 436.00 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
PubChem CID67347843
Molecular FormulaC22H27ClFN3OS
Molecular Weight436.00 g/mol
Exact Mass435.15
IUPAC Name2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H27ClFN3OS/c1-27-17(8-20(28)25-19-7-16(23)2-3-18(19)24)12-29-21(27)26-22-9-13-4-14(10-22)6-15(5-13)11-22/h2-3,7,13-15,17H,4-6,8-12H2,1H3,(H,25,28)/b26-21-
InChIKeyFUGBADPCNBNAGS-QLYXXIJNSA-N
XLogP5.18
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.18
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-(3-chloro-4-fluorophenyl)-2-(7-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868708
N-(4-butylphenyl)-2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]acetamide
CID 44452746
2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 44452797
1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N'-(3-chlorophenyl)-N-(2-phenylethyl)imidothiocarbamate
CID 2873025
N-(4-chloro-2-fluorophenyl)-2-[3-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]acetamide
CID 67346952
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
N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (CID 67347843) is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is CN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The InChIKey is FUGBADPCNBNAGS-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H27ClFN3OS/c1-27-17(8-20(28)25-19-7-16(23)2-3-18(19)24)12-29-21(27)26-22-9-13-4-14(10-22)6-15(5-13)11-22/h2-3,7,13-15,17H,4-6,8-12H2,1H3,(H,25,28)/b26-21-.
What are the key properties of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide has a molecular weight of 436.00 g/mol, XLogP of 5.18, 4 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-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).