N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine

C22H22N4S2 — CID 91885440

IUPACN,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine
SMILESc1csc(-c2ccc(CNCCNCc3ccc(-c4nccs4)cc3)cc2)n1
InChIInChI=1S/C22H22N4S2/c1-5-19(21-25-11-13-27-21)6-2-17(1)15-23-9-10-24-16-18-3-7-20(8-4-18)22-26-12-14-28-22/h1-8,11-14,23-24H,9-10,15-16H2
InChIKeyFRTSLZJCGAFSET-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.81
Rot. Bonds9

About N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine

N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 91885440) has the molecular formula C22H22N4S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine
PubChem CID91885440
Molecular FormulaC22H22N4S2
Molecular Weight406.58 g/mol
Exact Mass406.13
IUPAC NameN,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine
SMILESc1csc(-c2ccc(CNCCNCc3ccc(-c4nccs4)cc3)cc2)n1
InChIInChI=1S/C22H22N4S2/c1-5-19(21-25-11-13-27-21)6-2-17(1)15-23-9-10-24-16-18-3-7-20(8-4-18)22-26-12-14-28-22/h1-8,11-14,23-24H,9-10,15-16H2
InChIKeyFRTSLZJCGAFSET-UHFFFAOYSA-N
XLogP4.81
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine (CID 91885440) is N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine is c1csc(-c2ccc(CNCCNCc3ccc(-c4nccs4)cc3)cc2)n1.
What is the InChIKey of N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is FRTSLZJCGAFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S2/c1-5-19(21-25-11-13-27-21)6-2-17(1)15-23-9-10-24-16-18-3-7-20(8-4-18)22-26-12-14-28-22/h1-8,11-14,23-24H,9-10,15-16H2.
What are the key properties of N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine?
N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 406.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 91885440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).