7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one

C39H46N2O4S — CID 69317017

IUPAC7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(OCc3ccccc3)ccc(CC(O)N(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1
InChIInChI=1S/C39H46N2O4S/c42-36(28-34-23-24-35(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)41(29-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,36,42H,1-2,12-15,18,25-30H2,(H,40,43)
InChIKeyXVGSUYRZVMKHEP-UHFFFAOYSA-N
MW638.87 g/mol
LogP8.13
Rot. Bonds20

About 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one

7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (PubChem CID 69317017) has the molecular formula C39H46N2O4S and a molecular weight of 638.87 g/mol. Its IUPAC name is 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
PubChem CID69317017
Molecular FormulaC39H46N2O4S
Molecular Weight638.87 g/mol
Exact Mass638.32
IUPAC Name7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(OCc3ccccc3)ccc(CC(O)N(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1
InChIInChI=1S/C39H46N2O4S/c42-36(28-34-23-24-35(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)41(29-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,36,42H,1-2,12-15,18,25-30H2,(H,40,43)
InChIKeyXVGSUYRZVMKHEP-UHFFFAOYSA-N
XLogP8.13
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (CID 69317017) is 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(OCc3ccccc3)ccc(CC(O)N(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1.
What is the InChIKey of 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is XVGSUYRZVMKHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O4S/c42-36(28-34-23-24-35(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)41(29-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,36,42H,1-2,12-15,18,25-30H2,(H,40,43).
What are the key properties of 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 638.87 g/mol, XLogP of 8.13, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-2-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).