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

C24H29ClFN3OS — CID 67347612

IUPAC2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESO=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C24H29ClFN3OS/c25-17-1-4-21(20(26)8-17)27-22(30)9-19-13-31-23(29(19)18-2-3-18)28-24-10-14-5-15(11-24)7-16(6-14)12-24/h1,4,8,14-16,18-19H,2-3,5-7,9-13H2,(H,27,30)/b28-23-
InChIKeyAVDBMVDULDUGEV-NFFVHWSESA-N
MW462.03 g/mol
LogP5.71
Rot. Bonds5

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

2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 67347612) has the molecular formula C24H29ClFN3OS and a molecular weight of 462.03 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID67347612
Molecular FormulaC24H29ClFN3OS
Molecular Weight462.03 g/mol
Exact Mass461.17
IUPAC Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESO=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C24H29ClFN3OS/c25-17-1-4-21(20(26)8-17)27-22(30)9-19-13-31-23(29(19)18-2-3-18)28-24-10-14-5-15(11-24)7-16(6-14)12-24/h1,4,8,14-16,18-19H,2-3,5-7,9-13H2,(H,27,30)/b28-23-
InChIKeyAVDBMVDULDUGEV-NFFVHWSESA-N
XLogP5.71
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 55.71
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

1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N'-(4-chlorophenyl)-N-(2-phenylethyl)imidothiocarbamate
CID 2873079
N-(4-chloro-2-fluorophenyl)-2-[3-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]acetamide
CID 67346952
N-(4-chloro-2-fluorophenyl)-2-[2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetamide
CID 67346962
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67347181
N-(4-chloro-2-fluorophenyl)-2-(2-cyclopropylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67347189
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
N-(4-chloro-2-fluorophenyl)-2-[2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetamide
CID 67347743

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 67347612) is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is O=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is AVDBMVDULDUGEV-NFFVHWSESA-N. The full InChI is InChI=1S/C24H29ClFN3OS/c25-17-1-4-21(20(26)8-17)27-22(30)9-19-13-31-23(29(19)18-2-3-18)28-24-10-14-5-15(11-24)7-16(6-14)12-24/h1,4,8,14-16,18-19H,2-3,5-7,9-13H2,(H,27,30)/b28-23-.
What are the key properties of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 462.03 g/mol, XLogP of 5.71, 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-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67347612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).