N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine

C27H31N3S — CID 24891787

IUPACN-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
SMILESCCCCCCSc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1
InChIInChI=1S/C27H31N3S/c1-3-4-5-9-17-31-24-14-10-13-23(18-24)26-27(28-19-22-11-7-6-8-12-22)30-20-21(2)15-16-25(30)29-26/h6-8,10-16,18,20,28H,3-5,9,17,19H2,1-2H3
InChIKeyBNWYAYUIEFNXOC-UHFFFAOYSA-N
MW429.63 g/mol
LogP7.59
Rot. Bonds10

About N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine

N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine (PubChem CID 24891787) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound NameN-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
PubChem CID24891787
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC NameN-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
SMILESCCCCCCSc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1
InChIInChI=1S/C27H31N3S/c1-3-4-5-9-17-31-24-14-10-13-23(18-24)26-27(28-19-22-11-7-6-8-12-22)30-20-21(2)15-16-25(30)29-26/h6-8,10-16,18,20,28H,3-5,9,17,19H2,1-2H3
InChIKeyBNWYAYUIEFNXOC-UHFFFAOYSA-N
XLogP7.59
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine?
The IUPAC name of N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine (CID 24891787) is N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine is CCCCCCSc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine?
The InChIKey is BNWYAYUIEFNXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3S/c1-3-4-5-9-17-31-24-14-10-13-23(18-24)26-27(28-19-22-11-7-6-8-12-22)30-20-21(2)15-16-25(30)29-26/h6-8,10-16,18,20,28H,3-5,9,17,19H2,1-2H3.
What are the key properties of N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine?
N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine has a molecular weight of 429.63 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-hexylsulfanylphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 24891787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).