N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine

C17H23ClF2N4S2 — CID 170092464

About N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine

N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine (PubChem CID 170092464) has the molecular formula C17H23ClF2N4S2 and a molecular weight of 420.98 g/mol. Its IUPAC name is N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine
• PubChem CID: 170092464
• Molecular Formula: C17H23ClF2N4S2
• Molecular Weight: 420.98 g/mol
• Exact Mass: 420.10
• IUPAC Name: N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine
• SMILES: CC(C)CNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl
• InChI: InChI=1S/C17H23ClF2N4S2/c1-11(2)9-21-5-3-4-6-22-14-8-13(19)15(7-12(14)18)26-24-17-23-10-16(20)25-17/h7-8,10-11,21-22H,3-6,9H2,1-2H3,(H,23,24)
• InChIKey: SZHQSDAVLKRVJJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 48.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.98
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine?

The IUPAC name of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine (CID 170092464) is N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine.

What is the SMILES notation for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine?

The canonical SMILES for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine is CC(C)CNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl.

What is the InChIKey of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine?

The InChIKey is SZHQSDAVLKRVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4S2/c1-11(2)9-21-5-3-4-6-22-14-8-13(19)15(7-12(14)18)26-24-17-23-10-16(20)25-17/h7-8,10-11,21-22H,3-6,9H2,1-2H3,(H,23,24).

What are the key properties of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine?

N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine has a molecular weight of 420.98 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine is sourced from PubChem (CID 170092464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).