N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine

C29H24FN3S — CID 175372616

About N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine

N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 175372616) has the molecular formula C29H24FN3S and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
• PubChem CID: 175372616
• Molecular Formula: C29H24FN3S
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.17
• IUPAC Name: N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
• SMILES: C=C[C@@]1(Nc2cc(-c3sc(-c4ccc(F)cc4)nc3-c3cccc(C)c3)ccn2)C=CC=CC1
• InChI: InChI=1S/C29H24FN3S/c1-3-29(15-5-4-6-16-29)33-25-19-23(14-17-31-25)27-26(22-9-7-8-20(2)18-22)32-28(34-27)21-10-12-24(30)13-11-21/h3-15,17-19H,1,16H2,2H3,(H,31,33)/t29-/m1/s1
• InChIKey: LVSRPPHFXOEGQC-GDLZYMKVSA-N
• XLogP: 7.84
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?

The IUPAC name of N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 175372616) is N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.

What is the SMILES notation for N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?

The canonical SMILES for N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is C=C[C@@]1(Nc2cc(-c3sc(-c4ccc(F)cc4)nc3-c3cccc(C)c3)ccn2)C=CC=CC1.

What is the InChIKey of N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?

The InChIKey is LVSRPPHFXOEGQC-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H24FN3S/c1-3-29(15-5-4-6-16-29)33-25-19-23(14-17-31-25)27-26(22-9-7-8-20(2)18-22)32-28(34-27)21-10-12-24(30)13-11-21/h3-15,17-19H,1,16H2,2H3,(H,31,33)/t29-/m1/s1.

What are the key properties of N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?

N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 465.60 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]-4-[2-(4-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 175372616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).