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

C22H28FN3S — CID 46862525

IUPACN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
SMILESCn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3S/c1-26-20(6-7-24-19-4-2-18(23)3-5-19)14-27-21(26)25-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,24H,6-13H2,1H3/b25-21-
InChIKeyYCEMWABIAVZWOP-DAFNUICNSA-N
MW385.55 g/mol
LogP4.75
Rot. Bonds5

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

N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline (PubChem CID 46862525) has the molecular formula C22H28FN3S and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
PubChem CID46862525
Molecular FormulaC22H28FN3S
Molecular Weight385.55 g/mol
Exact Mass385.20
IUPAC NameN-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
SMILESCn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28FN3S/c1-26-20(6-7-24-19-4-2-18(23)3-5-19)14-27-21(26)25-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,24H,6-13H2,1H3/b25-21-
InChIKeyYCEMWABIAVZWOP-DAFNUICNSA-N
XLogP4.75
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.75
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-(adamantan-1-yl)-N'-(4-fluorophenyl)-propane-1,3-diamine
CID 132276518
3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine
CID 20815396
N-[2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline
CID 46862625
4-[3-[2-(4-Fluorophenyl)ethylamino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57627342
4-[3-[(4-Fluorophenyl)methylamino]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57627499
4-[3-[(4-Fluoroanilino)methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57628093
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67347181
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-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline
CID 143679019
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The IUPAC name of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline (CID 46862525) is N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline.
What is the SMILES notation for N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The canonical SMILES for N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline is Cn1c(CCNc2ccc(F)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
The InChIKey is YCEMWABIAVZWOP-DAFNUICNSA-N. The full InChI is InChI=1S/C22H28FN3S/c1-26-20(6-7-24-19-4-2-18(23)3-5-19)14-27-21(26)25-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,24H,6-13H2,1H3/b25-21-.
What are the key properties of N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline?
N-[2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline has a molecular weight of 385.55 g/mol, XLogP of 4.75, 5 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-methyl-1,3-thiazol-4-yl]ethyl]-4-fluoroaniline is sourced from PubChem (CID 46862525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).