4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline

C36H37FN4O3S — CID 176845527

IUPAC4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc3ccc(OCCOCCOCCNCc4cccc5c4ccn5Cc4ccc(F)cc4)cc3s2)cc1
InChIInChI=1S/C36H37FN4O3S/c1-38-30-11-7-27(8-12-30)36-40-33-14-13-31(23-35(33)45-36)44-22-21-43-20-19-42-18-16-39-24-28-3-2-4-34-32(28)15-17-41(34)25-26-5-9-29(37)10-6-26/h2-15,17,23,38-39H,16,18-22,24-25H2,1H3
InChIKeyXDPCBRKCHWNKLZ-UHFFFAOYSA-N
MW624.78 g/mol
LogP7.35
Rot. Bonds16

About 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline

4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline (PubChem CID 176845527) has the molecular formula C36H37FN4O3S and a molecular weight of 624.78 g/mol. Its IUPAC name is 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline
PubChem CID176845527
Molecular FormulaC36H37FN4O3S
Molecular Weight624.78 g/mol
Exact Mass624.26
IUPAC Name4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc3ccc(OCCOCCOCCNCc4cccc5c4ccn5Cc4ccc(F)cc4)cc3s2)cc1
InChIInChI=1S/C36H37FN4O3S/c1-38-30-11-7-27(8-12-30)36-40-33-14-13-31(23-35(33)45-36)44-22-21-43-20-19-42-18-16-39-24-28-3-2-4-34-32(28)15-17-41(34)25-26-5-9-29(37)10-6-26/h2-15,17,23,38-39H,16,18-22,24-25H2,1H3
InChIKeyXDPCBRKCHWNKLZ-UHFFFAOYSA-N
XLogP7.35
TPSA69.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline?
The IUPAC name of 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline (CID 176845527) is 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline?
The canonical SMILES for 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline is CNc1ccc(-c2nc3ccc(OCCOCCOCCNCc4cccc5c4ccn5Cc4ccc(F)cc4)cc3s2)cc1.
What is the InChIKey of 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline?
The InChIKey is XDPCBRKCHWNKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O3S/c1-38-30-11-7-27(8-12-30)36-40-33-14-13-31(23-35(33)45-36)44-22-21-43-20-19-42-18-16-39-24-28-3-2-4-34-32(28)15-17-41(34)25-26-5-9-29(37)10-6-26/h2-15,17,23,38-39H,16,18-22,24-25H2,1H3.
What are the key properties of 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline?
4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline has a molecular weight of 624.78 g/mol, XLogP of 7.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline is sourced from PubChem (CID 176845527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).