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

C23H24ClN3OS — CID 25068716

IUPAC[2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClN3OS/c1-16-2-8-20(9-3-16)27-12-10-26(11-13-27)14-18-15-29-23(25)21(18)22(28)17-4-6-19(24)7-5-17/h2-9,15H,10-14,25H2,1H3
InChIKeyQQBFTEIZJXNNOZ-UHFFFAOYSA-N
MW425.99 g/mol
LogP4.85
Rot. Bonds5

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

[2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068716) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068716
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name[2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClN3OS/c1-16-2-8-20(9-3-16)27-12-10-26(11-13-27)14-18-15-29-23(25)21(18)22(28)17-4-6-19(24)7-5-17/h2-9,15H,10-14,25H2,1H3
InChIKeyQQBFTEIZJXNNOZ-UHFFFAOYSA-N
XLogP4.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068716) is [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is QQBFTEIZJXNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c1-16-2-8-20(9-3-16)27-12-10-26(11-13-27)14-18-15-29-23(25)21(18)22(28)17-4-6-19(24)7-5-17/h2-9,15H,10-14,25H2,1H3.
What are the key properties of [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 425.99 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).