N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline

C24H32FN3S — CID 46862625

IUPACN-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
SMILESCCCn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32FN3S/c1-2-9-28-22(7-8-26-21-5-3-20(25)4-6-21)16-29-23(28)27-24-13-17-10-18(14-24)12-19(11-17)15-24/h3-6,16-19,26H,2,7-15H2,1H3/b27-23-
InChIKeyXYPKIQLIVGVOPA-VYIQYICTSA-N
MW413.61 g/mol
LogP5.62
Rot. Bonds7

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

N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline (PubChem CID 46862625) has the molecular formula C24H32FN3S and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
PubChem CID46862625
Molecular FormulaC24H32FN3S
Molecular Weight413.61 g/mol
Exact Mass413.23
IUPAC NameN-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
SMILESCCCn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32FN3S/c1-2-9-28-22(7-8-26-21-5-3-20(25)4-6-21)16-29-23(28)27-24-13-17-10-18(14-24)12-19(11-17)15-24/h3-6,16-19,26H,2,7-15H2,1H3/b27-23-
InChIKeyXYPKIQLIVGVOPA-VYIQYICTSA-N
XLogP5.62
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.62
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-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
CID 46862525
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67348039
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67349096
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67350834
N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline
CID 143679052
3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 169005261
3-[4-(4-Fluorophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl-dimethylazanium
CID 1908228
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 46863039
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 46863156
N-(4-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525557
N-(2-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525914
N-(2,3-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526268

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The IUPAC name of N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline (CID 46862625) is N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline.
What is the SMILES notation for N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The canonical SMILES for N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline is CCCn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The InChIKey is XYPKIQLIVGVOPA-VYIQYICTSA-N. The full InChI is InChI=1S/C24H32FN3S/c1-2-9-28-22(7-8-26-21-5-3-20(25)4-6-21)16-29-23(28)27-24-13-17-10-18(14-24)12-19(11-17)15-24/h3-6,16-19,26H,2,7-15H2,1H3/b27-23-.
What are the key properties of N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline has a molecular weight of 413.61 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline is sourced from PubChem (CID 46862625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).