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

C22H27ClFN3OS — CID 67347845

IUPACN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCC(=O)N(c1cc(Cl)ccc1F)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C
InChIInChI=1S/C22H27ClFN3OS/c1-13(28)27(19-8-17(23)3-4-18(19)24)20-12-29-21(26(20)2)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16,20H,5-7,9-12H2,1-2H3/b25-21+
InChIKeyBMZTUQXXEBQLEF-NJNXFGOHSA-N
MW436.00 g/mol
LogP5.16
Rot. Bonds3

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

N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (PubChem CID 67347845) has the molecular formula C22H27ClFN3OS and a molecular weight of 436.00 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
PubChem CID67347845
Molecular FormulaC22H27ClFN3OS
Molecular Weight436.00 g/mol
Exact Mass435.15
IUPAC NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCC(=O)N(c1cc(Cl)ccc1F)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C
InChIInChI=1S/C22H27ClFN3OS/c1-13(28)27(19-8-17(23)3-4-18(19)24)20-12-29-21(26(20)2)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16,20H,5-7,9-12H2,1-2H3/b25-21+
InChIKeyBMZTUQXXEBQLEF-NJNXFGOHSA-N
XLogP5.16
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride
CID 67347284
N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 67350802
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 67349344
N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 67350737
N-(2-cyclopropylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 67346525
N-(2-cyclopentylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 67349516
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide
CID 67349645
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 67349758
N-(4-chlorophenyl)-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
CID 67348450
N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67350731
N-(4-chlorophenyl)-N-[3-methyl-2-(3-propan-2-yloxyphenyl)imino-1,3-thiazolidin-4-yl]acetamide;hydrochloride
CID 67348132
N-(4-bromophenyl)-N-(2-cyclopentylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67350350

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide (CID 67347845) is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is CC(=O)N(c1cc(Cl)ccc1F)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.
What is the InChIKey of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
The InChIKey is BMZTUQXXEBQLEF-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H27ClFN3OS/c1-13(28)27(19-8-17(23)3-4-18(19)24)20-12-29-21(26(20)2)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16,20H,5-7,9-12H2,1-2H3/b25-21+.
What are the key properties of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide?
N-[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 5.16, 3 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-methyl-1,3-thiazolidin-4-yl]-N-(5-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).