N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine

C21H15N3OS — CID 87670732

IUPACN-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESc1cc(-c2ccc3nc(NCc4ccc5occc5c4)sc3c2)ccn1
InChIInChI=1S/C21H15N3OS/c1-4-19-17(7-10-25-19)11-14(1)13-23-21-24-18-3-2-16(12-20(18)26-21)15-5-8-22-9-6-15/h1-12H,13H2,(H,23,24)
InChIKeyKBEBKMUFZFSOQY-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.72
Rot. Bonds4

About N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine

N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine (PubChem CID 87670732) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine
PubChem CID87670732
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC NameN-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESc1cc(-c2ccc3nc(NCc4ccc5occc5c4)sc3c2)ccn1
InChIInChI=1S/C21H15N3OS/c1-4-19-17(7-10-25-19)11-14(1)13-23-21-24-18-3-2-16(12-20(18)26-21)15-5-8-22-9-6-15/h1-12H,13H2,(H,23,24)
InChIKeyKBEBKMUFZFSOQY-UHFFFAOYSA-N
XLogP5.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine (CID 87670732) is N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine is c1cc(-c2ccc3nc(NCc4ccc5occc5c4)sc3c2)ccn1.
What is the InChIKey of N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is KBEBKMUFZFSOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-4-19-17(7-10-25-19)11-14(1)13-23-21-24-18-3-2-16(12-20(18)26-21)15-5-8-22-9-6-15/h1-12H,13H2,(H,23,24).
What are the key properties of N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine has a molecular weight of 357.44 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-5-ylmethyl)-6-pyridin-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).