N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C25H30F3N3O2S — CID 24891762

IUPACN-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3S.C2HF3O2/c1-2-3-16-24-23-22(25-21-11-7-8-17-26(21)23)18-12-14-20(15-13-18)27-19-9-5-4-6-10-19;3-2(4,5)1(6)7/h7-8,11-15,17,19,24H,2-6,9-10,16H2,1H3;(H,6,7)
InChIKeyLCSJTGWWEOSOCZ-UHFFFAOYSA-N
MW493.60 g/mol
LogP7.27
Rot. Bonds7

About N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891762) has the molecular formula C25H30F3N3O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24891762
Molecular FormulaC25H30F3N3O2S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC NameN-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3S.C2HF3O2/c1-2-3-16-24-23-22(25-21-11-7-8-17-26(21)23)18-12-14-20(15-13-18)27-19-9-5-4-6-10-19;3-2(4,5)1(6)7/h7-8,11-15,17,19,24H,2-6,9-10,16H2,1H3;(H,6,7)
InChIKeyLCSJTGWWEOSOCZ-UHFFFAOYSA-N
XLogP7.27
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891762) is N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2ccccn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LCSJTGWWEOSOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3S.C2HF3O2/c1-2-3-16-24-23-22(25-21-11-7-8-17-26(21)23)18-12-14-20(15-13-18)27-19-9-5-4-6-10-19;3-2(4,5)1(6)7/h7-8,11-15,17,19,24H,2-6,9-10,16H2,1H3;(H,6,7).
What are the key properties of N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 493.60 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-cyclohexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).