2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C20H17ClFN3O3S — CID 156855867

IUPAC2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2cscn2)O3)c1F
InChIInChI=1S/C20H17ClFN3O3S/c1-27-14-4-2-10(19(24)26)17(18(14)22)16-11-6-20(8-23,15-7-29-9-25-15)28-13(11)5-3-12(16)21/h2-5,7,9H,6,8,23H2,1H3,(H2,24,26)
InChIKeyJDGDXILZEXNOKH-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 156855867) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
PubChem CID156855867
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2cscn2)O3)c1F
InChIInChI=1S/C20H17ClFN3O3S/c1-27-14-4-2-10(19(24)26)17(18(14)22)16-11-6-20(8-23,15-7-29-9-25-15)28-13(11)5-3-12(16)21/h2-5,7,9H,6,8,23H2,1H3,(H2,24,26)
InChIKeyJDGDXILZEXNOKH-UHFFFAOYSA-N
XLogP3.50
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 156855867) is 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2cscn2)O3)c1F.
What is the InChIKey of 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is JDGDXILZEXNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-27-14-4-2-10(19(24)26)17(18(14)22)16-11-6-20(8-23,15-7-29-9-25-15)28-13(11)5-3-12(16)21/h2-5,7,9H,6,8,23H2,1H3,(H2,24,26).
What are the key properties of 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 433.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 156855867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).