2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide

C24H30FN3OS — CID 46863156

IUPAC2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(CC(=O)Nc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30FN3OS/c1-2-7-28-21(11-22(29)26-20-5-3-19(25)4-6-20)15-30-23(28)27-24-12-16-8-17(13-24)10-18(9-16)14-24/h3-6,15-18H,2,7-14H2,1H3,(H,26,29)/b27-23-
InChIKeyKNMAQTSOGSVHHH-VYIQYICTSA-N
MW427.59 g/mol
LogP5.15
Rot. Bonds6

About 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide

2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46863156) has the molecular formula C24H30FN3OS and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID46863156
Molecular FormulaC24H30FN3OS
Molecular Weight427.59 g/mol
Exact Mass427.21
IUPAC Name2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(CC(=O)Nc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30FN3OS/c1-2-7-28-21(11-22(29)26-20-5-3-19(25)4-6-20)15-30-23(28)27-24-12-16-8-17(13-24)10-18(9-16)14-24/h3-6,15-18H,2,7-14H2,1H3,(H,26,29)/b27-23-
InChIKeyKNMAQTSOGSVHHH-VYIQYICTSA-N
XLogP5.15
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-({6-[(4-fluorophenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 135517183
2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 44452847
N-(4-ethylphenyl)-2-[2-(2-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]acetamide
CID 44452882
2-[2-(2-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 44452904
2-[2-(4-butylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 44452905
N-(4-ethylphenyl)-2-[2-(4-hexylphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetamide
CID 44452908
N-(4-ethylphenyl)-2-[3-methyl-2-(4-phenylphenyl)imino-1,3-thiazol-4-yl]acetamide
CID 44452931
2-[2-(2,4-difluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 44452957
N-(4-butylphenyl)-2-[2-(3-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]acetamide
CID 44452983
2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 44453096
2-((6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)-N-(4-isopropylphenyl)acetamide
CID 135631337
N-(3-ethylphenyl)-2-((6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)acetamide
CID 135922210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide (CID 46863156) is 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide is CCCn1c(CC(=O)Nc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is KNMAQTSOGSVHHH-VYIQYICTSA-N. The full InChI is InChI=1S/C24H30FN3OS/c1-2-7-28-21(11-22(29)26-20-5-3-19(25)4-6-20)15-30-23(28)27-24-12-16-8-17(13-24)10-18(9-16)14-24/h3-6,15-18H,2,7-14H2,1H3,(H,26,29)/b27-23-.
What are the key properties of 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide?
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 427.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46863156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).