2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C19H24N4OS — CID 5434995

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4OS/c1-16-7-12-25-18(16)13-20-21-19(24)15-23-10-8-22(9-11-23)14-17-5-3-2-4-6-17/h2-7,12-13H,8-11,14-15H2,1H3,(H,21,24)/b20-13+
InChIKeyTVKUPSWHGFQZGE-DEDYPNTBSA-N
MW356.50 g/mol
LogP2.32
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 5434995) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID5434995
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4OS/c1-16-7-12-25-18(16)13-20-21-19(24)15-23-10-8-22(9-11-23)14-17-5-3-2-4-6-17/h2-7,12-13H,8-11,14-15H2,1H3,(H,21,24)/b20-13+
InChIKeyTVKUPSWHGFQZGE-DEDYPNTBSA-N
XLogP2.32
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 5434995) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is TVKUPSWHGFQZGE-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-16-7-12-25-18(16)13-20-21-19(24)15-23-10-8-22(9-11-23)14-17-5-3-2-4-6-17/h2-7,12-13H,8-11,14-15H2,1H3,(H,21,24)/b20-13+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 356.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5434995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).