4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride

C16H18ClN3O2S — CID 119333806

IUPAC4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCNC(=O)C2c2cccs2)cc1
InChIInChI=1S/C16H17N3O2S.ClH/c17-10-11-3-5-12(6-4-11)16(21)19-8-7-18-15(20)14(19)13-2-1-9-22-13;/h1-6,9,14H,7-8,10,17H2,(H,18,20);1H
InChIKeyBHPSJFDJIBIEFW-UHFFFAOYSA-N
MW351.86 g/mol
LogP1.94
Rot. Bonds3

About 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride

4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride (PubChem CID 119333806) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
PubChem CID119333806
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCNC(=O)C2c2cccs2)cc1
InChIInChI=1S/C16H17N3O2S.ClH/c17-10-11-3-5-12(6-4-11)16(21)19-8-7-18-15(20)14(19)13-2-1-9-22-13;/h1-6,9,14H,7-8,10,17H2,(H,18,20);1H
InChIKeyBHPSJFDJIBIEFW-UHFFFAOYSA-N
XLogP1.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride (CID 119333806) is 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride is Cl.NCc1ccc(C(=O)N2CCNC(=O)C2c2cccs2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The InChIKey is BHPSJFDJIBIEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S.ClH/c17-10-11-3-5-12(6-4-11)16(21)19-8-7-18-15(20)14(19)13-2-1-9-22-13;/h1-6,9,14H,7-8,10,17H2,(H,18,20);1H.
What are the key properties of 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 119333806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).