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

C39H46N2O4S — CID 69317016

IUPAC7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(OCc3ccccc3)ccc([C@@H](O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1
InChIInChI=1S/C39H46N2O4S/c42-35(34-23-24-36(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)29-41(28-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,35,42H,1-2,12-15,18,25-30H2,(H,40,43)/t35-/m0/s1
InChIKeyPTKYQNMNFJYFEO-DHUJRADRSA-N
MW638.87 g/mol
LogP8.30
Rot. Bonds20

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

7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (PubChem CID 69317016) has the molecular formula C39H46N2O4S and a molecular weight of 638.87 g/mol. Its IUPAC name is 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
PubChem CID69317016
Molecular FormulaC39H46N2O4S
Molecular Weight638.87 g/mol
Exact Mass638.32
IUPAC Name7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(OCc3ccccc3)ccc([C@@H](O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1
InChIInChI=1S/C39H46N2O4S/c42-35(34-23-24-36(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)29-41(28-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,35,42H,1-2,12-15,18,25-30H2,(H,40,43)/t35-/m0/s1
InChIKeyPTKYQNMNFJYFEO-DHUJRADRSA-N
XLogP8.30
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 ≤ 58.30
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 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (CID 69317016) is 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(OCc3ccccc3)ccc([C@@H](O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)c2s1.
What is the InChIKey of 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is PTKYQNMNFJYFEO-DHUJRADRSA-N. The full InChI is InChI=1S/C39H46N2O4S/c42-35(34-23-24-36(37-38(34)46-39(43)40-37)45-30-33-21-10-5-11-22-33)29-41(28-32-19-8-4-9-20-32)25-13-1-2-14-26-44-27-15-12-18-31-16-6-3-7-17-31/h3-11,16-17,19-24,35,42H,1-2,12-15,18,25-30H2,(H,40,43)/t35-/m0/s1.
What are the key properties of 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 638.87 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69317016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).