4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine

C26H27N3S — CID 10295242

IUPAC4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCCc3ccccc3)c2)s1
InChIInChI=1S/C26H27N3S/c1-3-24-29-25(21-13-7-9-19(2)17-21)26(30-24)22-14-16-28-23(18-22)27-15-8-12-20-10-5-4-6-11-20/h4-7,9-11,13-14,16-18H,3,8,12,15H2,1-2H3,(H,27,28)
InChIKeyLSCUBDYJMYVJDU-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.79
Rot. Bonds8

About 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine

4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine (PubChem CID 10295242) has the molecular formula C26H27N3S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine
PubChem CID10295242
Molecular FormulaC26H27N3S
Molecular Weight413.59 g/mol
Exact Mass413.19
IUPAC Name4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCCc3ccccc3)c2)s1
InChIInChI=1S/C26H27N3S/c1-3-24-29-25(21-13-7-9-19(2)17-21)26(30-24)22-14-16-28-23(18-22)27-15-8-12-20-10-5-4-6-11-20/h4-7,9-11,13-14,16-18H,3,8,12,15H2,1-2H3,(H,27,28)
InChIKeyLSCUBDYJMYVJDU-UHFFFAOYSA-N
XLogP6.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.79
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 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The IUPAC name of 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine (CID 10295242) is 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine.
What is the SMILES notation for 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The canonical SMILES for 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine is CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCCc3ccccc3)c2)s1.
What is the InChIKey of 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The InChIKey is LSCUBDYJMYVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3S/c1-3-24-29-25(21-13-7-9-19(2)17-21)26(30-24)22-14-16-28-23(18-22)27-15-8-12-20-10-5-4-6-11-20/h4-7,9-11,13-14,16-18H,3,8,12,15H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine?
4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine has a molecular weight of 413.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(3-phenylpropyl)pyridin-2-amine is sourced from PubChem (CID 10295242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).