N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine

C18H22ClF3N4S2 — CID 142330331

About N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine

N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine (PubChem CID 142330331) has the molecular formula C18H22ClF3N4S2 and a molecular weight of 450.98 g/mol. Its IUPAC name is N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine.

Molecular Properties

• Compound Name: N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine
• PubChem CID: 142330331
• Molecular Formula: C18H22ClF3N4S2
• Molecular Weight: 450.98 g/mol
• Exact Mass: 450.09
• IUPAC Name: N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine
• SMILES: CNC.Fc1cc(NC2CCC3C(C2)C3(F)F)c(Cl)cc1SNc1nccs1
• InChI: InChI=1S/C16H15ClF3N3S2.C2H7N/c17-11-6-14(25-23-15-21-3-4-24-15)12(18)7-13(11)22-8-1-2-9-10(5-8)16(9,19)20;1-3-2/h3-4,6-10,22H,1-2,5H2,(H,21,23);3H,1-2H3
• InChIKey: GJGPDFDCPSLGJK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 48.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.98
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine?

The IUPAC name of N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine (CID 142330331) is N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine.

What is the SMILES notation for N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine?

The canonical SMILES for N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine is CNC.Fc1cc(NC2CCC3C(C2)C3(F)F)c(Cl)cc1SNc1nccs1.

What is the InChIKey of N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine?

The InChIKey is GJGPDFDCPSLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3S2.C2H7N/c17-11-6-14(25-23-15-21-3-4-24-15)12(18)7-13(11)22-8-1-2-9-10(5-8)16(9,19)20;1-3-2/h3-4,6-10,22H,1-2,5H2,(H,21,23);3H,1-2H3.

What are the key properties of N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine?

N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine has a molecular weight of 450.98 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine is sourced from PubChem (CID 142330331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).