N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide

C24H26N4O3S — CID 57436486

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide
SMILESCCCCC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C24H26N4O3S/c1-2-3-9-22(29)27-17-10-11-19-16(14-17)15-20(31-19)24(30)26-13-6-12-25-23-18-7-4-5-8-21(18)32-28-23/h4-5,7-8,10-11,14-15H,2-3,6,9,12-13H2,1H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeySTIFMNDXVBSRKM-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.40
Rot. Bonds10

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide (PubChem CID 57436486) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide
PubChem CID57436486
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide
SMILESCCCCC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C24H26N4O3S/c1-2-3-9-22(29)27-17-10-11-19-16(14-17)15-20(31-19)24(30)26-13-6-12-25-23-18-7-4-5-8-21(18)32-28-23/h4-5,7-8,10-11,14-15H,2-3,6,9,12-13H2,1H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeySTIFMNDXVBSRKM-UHFFFAOYSA-N
XLogP5.40
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.40
H-Bond Donors ≤ 53
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-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide (CID 57436486) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide is CCCCC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide?
The InChIKey is STIFMNDXVBSRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-3-9-22(29)27-17-10-11-19-16(14-17)15-20(31-19)24(30)26-13-6-12-25-23-18-7-4-5-8-21(18)32-28-23/h4-5,7-8,10-11,14-15H,2-3,6,9,12-13H2,1H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(pentanoylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57436486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).