N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine

C31H31N3O2S — CID 58727091

IUPACN'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc(CNCCCNc3nsc4ccc(-c5ccc(OC)cc5)cc34)cc2)cc1
InChIInChI=1S/C31H31N3O2S/c1-35-27-13-8-24(9-14-27)23-6-4-22(5-7-23)21-32-18-3-19-33-31-29-20-26(12-17-30(29)37-34-31)25-10-15-28(36-2)16-11-25/h4-17,20,32H,3,18-19,21H2,1-2H3,(H,33,34)
InChIKeyMVLSYDFKEDBBHJ-UHFFFAOYSA-N
MW509.68 g/mol
LogP7.24
Rot. Bonds11

About N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine

N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine (PubChem CID 58727091) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine
PubChem CID58727091
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC NameN'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc(CNCCCNc3nsc4ccc(-c5ccc(OC)cc5)cc34)cc2)cc1
InChIInChI=1S/C31H31N3O2S/c1-35-27-13-8-24(9-14-27)23-6-4-22(5-7-23)21-32-18-3-19-33-31-29-20-26(12-17-30(29)37-34-31)25-10-15-28(36-2)16-11-25/h4-17,20,32H,3,18-19,21H2,1-2H3,(H,33,34)
InChIKeyMVLSYDFKEDBBHJ-UHFFFAOYSA-N
XLogP7.24
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 57.24
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'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine (CID 58727091) is N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine is COc1ccc(-c2ccc(CNCCCNc3nsc4ccc(-c5ccc(OC)cc5)cc34)cc2)cc1.
What is the InChIKey of N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine?
The InChIKey is MVLSYDFKEDBBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-35-27-13-8-24(9-14-27)23-6-4-22(5-7-23)21-32-18-3-19-33-31-29-20-26(12-17-30(29)37-34-31)25-10-15-28(36-2)16-11-25/h4-17,20,32H,3,18-19,21H2,1-2H3,(H,33,34).
What are the key properties of N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine?
N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 509.68 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 58727091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).