2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide

C33H34N4O5S — CID 45267311

IUPAC2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESNCCCOc1ccc(CN(C(=O)c2ccccc2OCCCN)c2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1
InChIInChI=1S/C33H34N4O5S/c34-17-3-19-40-25-11-7-23(8-12-25)22-37(32(39)28-5-1-2-6-30(28)41-20-4-18-35)33-36-29-16-15-27(21-31(29)43-33)42-26-13-9-24(38)10-14-26/h1-2,5-16,21,38H,3-4,17-20,22,34-35H2
InChIKeyKYJPZMYERDBBNY-UHFFFAOYSA-N
MW598.73 g/mol
LogP6.10
Rot. Bonds14

About 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide

2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 45267311) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide
PubChem CID45267311
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESNCCCOc1ccc(CN(C(=O)c2ccccc2OCCCN)c2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1
InChIInChI=1S/C33H34N4O5S/c34-17-3-19-40-25-11-7-23(8-12-25)22-37(32(39)28-5-1-2-6-30(28)41-20-4-18-35)33-36-29-16-15-27(21-31(29)43-33)42-26-13-9-24(38)10-14-26/h1-2,5-16,21,38H,3-4,17-20,22,34-35H2
InChIKeyKYJPZMYERDBBNY-UHFFFAOYSA-N
XLogP6.10
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide (CID 45267311) is 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide is NCCCOc1ccc(CN(C(=O)c2ccccc2OCCCN)c2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1.
What is the InChIKey of 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is KYJPZMYERDBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c34-17-3-19-40-25-11-7-23(8-12-25)22-37(32(39)28-5-1-2-6-30(28)41-20-4-18-35)33-36-29-16-15-27(21-31(29)43-33)42-26-13-9-24(38)10-14-26/h1-2,5-16,21,38H,3-4,17-20,22,34-35H2.
What are the key properties of 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide?
2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 598.73 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-N-[[4-(3-aminopropoxy)phenyl]methyl]-N-[6-(4-hydroxyphenoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 45267311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).