3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide

C22H19N3O2S — CID 122516127

IUPAC3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
SMILESNCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1
InChIInChI=1S/C22H19N3O2S/c23-13-15-8-9-24-21(10-15)27-18-6-3-5-17(11-18)22(26)25-14-19-12-16-4-1-2-7-20(16)28-19/h1-12H,13-14,23H2,(H,25,26)
InChIKeyHZOSNBJSMRCDMY-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.48
Rot. Bonds6

About 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide

3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide (PubChem CID 122516127) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
PubChem CID122516127
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide
SMILESNCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1
InChIInChI=1S/C22H19N3O2S/c23-13-15-8-9-24-21(10-15)27-18-6-3-5-17(11-18)22(26)25-14-19-12-16-4-1-2-7-20(16)28-19/h1-12H,13-14,23H2,(H,25,26)
InChIKeyHZOSNBJSMRCDMY-UHFFFAOYSA-N
XLogP4.48
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide (CID 122516127) is 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide is NCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
The InChIKey is HZOSNBJSMRCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c23-13-15-8-9-24-21(10-15)27-18-6-3-5-17(11-18)22(26)25-14-19-12-16-4-1-2-7-20(16)28-19/h1-12H,13-14,23H2,(H,25,26).
What are the key properties of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide?
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 122516127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).