[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C23H24ClN3OS — CID 25068942

IUPAC[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3OS/c24-20-8-6-18(7-9-20)22(28)21-19(16-29-23(21)25)15-27-12-10-26(11-13-27)14-17-4-2-1-3-5-17/h1-9,16H,10-15,25H2
InChIKeyVLUIIUMESZDQJJ-UHFFFAOYSA-N
MW425.99 g/mol
LogP4.53
Rot. Bonds6

About [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068942) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068942
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3OS/c24-20-8-6-18(7-9-20)22(28)21-19(16-29-23(21)25)15-27-12-10-26(11-13-27)14-17-4-2-1-3-5-17/h1-9,16H,10-15,25H2
InChIKeyVLUIIUMESZDQJJ-UHFFFAOYSA-N
XLogP4.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068942) is [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is VLUIIUMESZDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c24-20-8-6-18(7-9-20)22(28)21-19(16-29-23(21)25)15-27-12-10-26(11-13-27)14-17-4-2-1-3-5-17/h1-9,16H,10-15,25H2.
What are the key properties of [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 425.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-benzylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).