6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide

C19H18N4O2S — CID 57436483

IUPAC6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc2c1
InChIInChI=1S/C19H18N4O2S/c20-13-7-6-12-10-16(25-15(12)11-13)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9,20H2,(H,21,23)(H,22,24)
InChIKeyMGVIVTPOQONLSX-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.86
Rot. Bonds6

About 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide

6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide (PubChem CID 57436483) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide
PubChem CID57436483
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc2c1
InChIInChI=1S/C19H18N4O2S/c20-13-7-6-12-10-16(25-15(12)11-13)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9,20H2,(H,21,23)(H,22,24)
InChIKeyMGVIVTPOQONLSX-UHFFFAOYSA-N
XLogP3.86
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide (CID 57436483) is 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide is Nc1ccc2cc(C(=O)NCCCNc3nsc4ccccc34)oc2c1.
What is the InChIKey of 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is MGVIVTPOQONLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-13-7-6-12-10-16(25-15(12)11-13)19(24)22-9-3-8-21-18-14-4-1-2-5-17(14)26-23-18/h1-2,4-7,10-11H,3,8-9,20H2,(H,21,23)(H,22,24).
What are the key properties of 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide?
6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[3-(1,2-benzothiazol-3-ylamino)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57436483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).