N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline

C30H37N3OS — CID 53257700

IUPACN-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline
SMILESCCn1c(CCNc2ccc(Oc3ccc(C)cc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H37N3OS/c1-3-33-26(20-35-29(33)32-30-17-22-14-23(18-30)16-24(15-22)19-30)12-13-31-25-6-10-28(11-7-25)34-27-8-4-21(2)5-9-27/h4-11,20,22-24,31H,3,12-19H2,1-2H3/b32-29-
InChIKeyLVBVQUWMTLDGOO-OVXWJCGASA-N
MW487.71 g/mol
LogP7.19
Rot. Bonds8

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

N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline (PubChem CID 53257700) has the molecular formula C30H37N3OS and a molecular weight of 487.71 g/mol. Its IUPAC name is N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline.

Molecular Properties

Compound NameN-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline
PubChem CID53257700
Molecular FormulaC30H37N3OS
Molecular Weight487.71 g/mol
Exact Mass487.27
IUPAC NameN-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline
SMILESCCn1c(CCNc2ccc(Oc3ccc(C)cc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H37N3OS/c1-3-33-26(20-35-29(33)32-30-17-22-14-23(18-30)16-24(15-22)19-30)12-13-31-25-6-10-28(11-7-25)34-27-8-4-21(2)5-9-27/h4-11,20,22-24,31H,3,12-19H2,1-2H3/b32-29-
InChIKeyLVBVQUWMTLDGOO-OVXWJCGASA-N
XLogP7.19
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 57.19
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-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline?
The IUPAC name of N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline (CID 53257700) is N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline.
What is the SMILES notation for N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline?
The canonical SMILES for N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline is CCn1c(CCNc2ccc(Oc3ccc(C)cc3)cc2)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline?
The InChIKey is LVBVQUWMTLDGOO-OVXWJCGASA-N. The full InChI is InChI=1S/C30H37N3OS/c1-3-33-26(20-35-29(33)32-30-17-22-14-23(18-30)16-24(15-22)19-30)12-13-31-25-6-10-28(11-7-25)34-27-8-4-21(2)5-9-27/h4-11,20,22-24,31H,3,12-19H2,1-2H3/b32-29-.
What are the key properties of N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline?
N-[2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline has a molecular weight of 487.71 g/mol, XLogP of 7.19, 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-ethyl-1,3-thiazol-4-yl]ethyl]-4-(4-methylphenoxy)aniline is sourced from PubChem (CID 53257700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).