N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide

C20H19N3O3S — CID 57436478

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc12
InChIInChI=1S/C20H19N3O3S/c1-25-15-8-4-6-13-12-16(26-18(13)15)20(24)22-11-5-10-21-19-14-7-2-3-9-17(14)27-23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyKBQLQIPOFQBEGT-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.28
Rot. Bonds7

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 57436478) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID57436478
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc12
InChIInChI=1S/C20H19N3O3S/c1-25-15-8-4-6-13-12-16(26-18(13)15)20(24)22-11-5-10-21-19-14-7-2-3-9-17(14)27-23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyKBQLQIPOFQBEGT-UHFFFAOYSA-N
XLogP4.28
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.28
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 N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 57436478) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc12.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is KBQLQIPOFQBEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-15-8-4-6-13-12-16(26-18(13)15)20(24)22-11-5-10-21-19-14-7-2-3-9-17(14)27-23-19/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 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]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).