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

C22H20ClN3O2S — CID 122516222

IUPAC3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1
InChIInChI=1S/C22H19N3O2S.ClH/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);1H
InChIKeyAVPDLVUYNSWCKB-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.90
Rot. Bonds6

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

3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (PubChem CID 122516222) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
PubChem CID122516222
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1
InChIInChI=1S/C22H19N3O2S.ClH/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);1H
InChIKeyAVPDLVUYNSWCKB-UHFFFAOYSA-N
XLogP4.90
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.90
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;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride (CID 122516222) is 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride is Cl.NCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is AVPDLVUYNSWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S.ClH/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);1H.
What are the key properties of 3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride?
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(1-benzothiophen-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 4.90, 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;hydrochloride is sourced from PubChem (CID 122516222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).