2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine

C19H18F2N6OS2 — CID 10343639

About 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine

2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine (PubChem CID 10343639) has the molecular formula C19H18F2N6OS2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine.

Molecular Properties

• Compound Name: 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine
• PubChem CID: 10343639
• Molecular Formula: C19H18F2N6OS2
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine
• SMILES: CC(C)(C)c1cnc(CSc2cnc(/N=C(\NC#N)Nc3c(F)cccc3F)s2)o1
• InChI: InChI=1S/C19H18F2N6OS2/c1-19(2,3)13-7-23-14(28-13)9-29-15-8-24-18(30-15)27-17(25-10-22)26-16-11(20)5-4-6-12(16)21/h4-8H,9H2,1-3H3,(H2,24,25,26,27)
• InChIKey: ABKIVEMOQGQUJR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine?

The IUPAC name of 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine (CID 10343639) is 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine.

What is the SMILES notation for 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine?

The canonical SMILES for 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine is CC(C)(C)c1cnc(CSc2cnc(/N=C(\NC#N)Nc3c(F)cccc3F)s2)o1.

What is the InChIKey of 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine?

The InChIKey is ABKIVEMOQGQUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6OS2/c1-19(2,3)13-7-23-14(28-13)9-29-15-8-24-18(30-15)27-17(25-10-22)26-16-11(20)5-4-6-12(16)21/h4-8H,9H2,1-3H3,(H2,24,25,26,27).

What are the key properties of 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine?

2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine has a molecular weight of 448.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-cyano-3-(2,6-difluorophenyl)guanidine is sourced from PubChem (CID 10343639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).