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

C23H25N5O3S — CID 58727289

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C23H25N5O3S/c1-2-10-26-23(30)27-16-8-9-18-15(13-16)14-19(31-18)22(29)25-12-5-11-24-21-17-6-3-4-7-20(17)32-28-21/h3-4,6-9,13-14H,2,5,10-12H2,1H3,(H,24,28)(H,25,29)(H2,26,27,30)
InChIKeyTUOYWZHDSIDGPO-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.81
Rot. Bonds9

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

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide (PubChem CID 58727289) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide
PubChem CID58727289
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C23H25N5O3S/c1-2-10-26-23(30)27-16-8-9-18-15(13-16)14-19(31-18)22(29)25-12-5-11-24-21-17-6-3-4-7-20(17)32-28-21/h3-4,6-9,13-14H,2,5,10-12H2,1H3,(H,24,28)(H,25,29)(H2,26,27,30)
InChIKeyTUOYWZHDSIDGPO-UHFFFAOYSA-N
XLogP4.81
TPSA108.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.81
H-Bond Donors ≤ 54
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-(propylcarbamoylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide (CID 58727289) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide is CCCNC(=O)Nc1ccc2oc(C(=O)NCCCNc3nsc4ccccc34)cc2c1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide?
The InChIKey is TUOYWZHDSIDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-2-10-26-23(30)27-16-8-9-18-15(13-16)14-19(31-18)22(29)25-12-5-11-24-21-17-6-3-4-7-20(17)32-28-21/h3-4,6-9,13-14H,2,5,10-12H2,1H3,(H,24,28)(H,25,29)(H2,26,27,30).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-(propylcarbamoylamino)-1-benzofuran-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 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-(propylcarbamoylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58727289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).