N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine

C21H22ClFN4OS2 — CID 134602247

About N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine

N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 134602247) has the molecular formula C21H22ClFN4OS2 and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine
• PubChem CID: 134602247
• Molecular Formula: C21H22ClFN4OS2
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.09
• IUPAC Name: N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine
• SMILES: Fc1cc(NC(CN2CCOCC2)c2ccccc2)c(Cl)cc1SNc1nccs1
• InChI: InChI=1S/C21H22ClFN4OS2/c22-16-12-20(30-26-21-24-6-11-29-21)17(23)13-18(16)25-19(15-4-2-1-3-5-15)14-27-7-9-28-10-8-27/h1-6,11-13,19,25H,7-10,14H2,(H,24,26)
• InChIKey: HODVJRGQGWOIJA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine?

The IUPAC name of N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine (CID 134602247) is N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine is Fc1cc(NC(CN2CCOCC2)c2ccccc2)c(Cl)cc1SNc1nccs1.

What is the InChIKey of N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine?

The InChIKey is HODVJRGQGWOIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS2/c22-16-12-20(30-26-21-24-6-11-29-21)17(23)13-18(16)25-19(15-4-2-1-3-5-15)14-27-7-9-28-10-8-27/h1-6,11-13,19,25H,7-10,14H2,(H,24,26).

What are the key properties of N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine?

N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 465.02 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 134602247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).