N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline

C31H37N3OS — CID 46862416

IUPACN-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline
SMILESCc1s/c(=N\C23CC4CC(CC(C4)C2)C3)n(C2CC2)c1CCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H37N3OS/c1-21-29(13-14-32-25-7-11-28(12-8-25)35-27-5-3-2-4-6-27)34(26-9-10-26)30(36-21)33-31-18-22-15-23(19-31)17-24(16-22)20-31/h2-8,11-12,22-24,26,32H,9-10,13-20H2,1H3/b33-30-
InChIKeyXXOUHJRPWCLKPC-MEIHLTSWSA-N
MW499.72 g/mol
LogP7.51
Rot. Bonds8

About N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline

N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline (PubChem CID 46862416) has the molecular formula C31H37N3OS and a molecular weight of 499.72 g/mol. Its IUPAC name is N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline
PubChem CID46862416
Molecular FormulaC31H37N3OS
Molecular Weight499.72 g/mol
Exact Mass499.27
IUPAC NameN-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline
SMILESCc1s/c(=N\C23CC4CC(CC(C4)C2)C3)n(C2CC2)c1CCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H37N3OS/c1-21-29(13-14-32-25-7-11-28(12-8-25)35-27-5-3-2-4-6-27)34(26-9-10-26)30(36-21)33-31-18-22-15-23(19-31)17-24(16-22)20-31/h2-8,11-12,22-24,26,32H,9-10,13-20H2,1H3/b33-30-
InChIKeyXXOUHJRPWCLKPC-MEIHLTSWSA-N
XLogP7.51
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline?
The IUPAC name of N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline (CID 46862416) is N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline.
What is the SMILES notation for N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline?
The canonical SMILES for N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline is Cc1s/c(=N\C23CC4CC(CC(C4)C2)C3)n(C2CC2)c1CCNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline?
The InChIKey is XXOUHJRPWCLKPC-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H37N3OS/c1-21-29(13-14-32-25-7-11-28(12-8-25)35-27-5-3-2-4-6-27)34(26-9-10-26)30(36-21)33-31-18-22-15-23(19-31)17-24(16-22)20-31/h2-8,11-12,22-24,26,32H,9-10,13-20H2,1H3/b33-30-.
What are the key properties of N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline?
N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline has a molecular weight of 499.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-adamantylimino)-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl]ethyl]-4-phenoxyaniline is sourced from PubChem (CID 46862416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).