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

C19H28ClF2N5S2 — CID 129258463

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

N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine (PubChem CID 129258463) has the molecular formula C19H28ClF2N5S2 and a molecular weight of 464.05 g/mol. Its IUPAC name is N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine
• PubChem CID: 129258463
• Molecular Formula: C19H28ClF2N5S2
• Molecular Weight: 464.05 g/mol
• Exact Mass: 463.14
• IUPAC Name: N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine
• SMILES: CCCCNCCNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl
• InChI: InChI=1S/C19H28ClF2N5S2/c1-2-3-6-23-9-10-24-7-4-5-8-25-16-12-15(21)17(11-14(16)20)29-27-19-26-13-18(22)28-19/h11-13,23-25H,2-10H2,1H3,(H,26,27)
• InChIKey: YLAHMTNEXGRXGQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 61.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine (CID 129258463) is N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine.

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

The canonical SMILES for N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine is CCCCNCCNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl.

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

The InChIKey is YLAHMTNEXGRXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClF2N5S2/c1-2-3-6-23-9-10-24-7-4-5-8-25-16-12-15(21)17(11-14(16)20)29-27-19-26-13-18(22)28-19/h11-13,23-25H,2-10H2,1H3,(H,26,27).

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

N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine has a molecular weight of 464.05 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine is sourced from PubChem (CID 129258463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).