N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine

C22H27F2N5S2 — CID 146493182

IUPACN'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1cc(C)ccc1CNc1cc(F)c(SNc2nccs2)cc1F
InChIInChI=1S/C22H27F2N5S2/c1-3-25-7-4-8-26-19-11-15(2)5-6-16(19)14-28-20-12-18(24)21(13-17(20)23)31-29-22-27-9-10-30-22/h5-6,9-13,25-26,28H,3-4,7-8,14H2,1-2H3,(H,27,29)
InChIKeyTXHFTZKTJXSEEO-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.87
Rot. Bonds12

About N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine

N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine (PubChem CID 146493182) has the molecular formula C22H27F2N5S2 and a molecular weight of 463.62 g/mol. Its IUPAC name is N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
PubChem CID146493182
Molecular FormulaC22H27F2N5S2
Molecular Weight463.62 g/mol
Exact Mass463.17
IUPAC NameN'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1cc(C)ccc1CNc1cc(F)c(SNc2nccs2)cc1F
InChIInChI=1S/C22H27F2N5S2/c1-3-25-7-4-8-26-19-11-15(2)5-6-16(19)14-28-20-12-18(24)21(13-17(20)23)31-29-22-27-9-10-30-22/h5-6,9-13,25-26,28H,3-4,7-8,14H2,1-2H3,(H,27,29)
InChIKeyTXHFTZKTJXSEEO-UHFFFAOYSA-N
XLogP5.87
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine (CID 146493182) is N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine is CCNCCCNc1cc(C)ccc1CNc1cc(F)c(SNc2nccs2)cc1F.
What is the InChIKey of N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine?
The InChIKey is TXHFTZKTJXSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5S2/c1-3-25-7-4-8-26-19-11-15(2)5-6-16(19)14-28-20-12-18(24)21(13-17(20)23)31-29-22-27-9-10-30-22/h5-6,9-13,25-26,28H,3-4,7-8,14H2,1-2H3,(H,27,29).
What are the key properties of N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine?
N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine has a molecular weight of 463.62 g/mol, XLogP of 5.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 146493182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).