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

C22H21Cl2N3OS — CID 25068666

IUPAC[2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3OS/c23-17-3-1-15(2-4-17)21(28)20-16(14-29-22(20)25)13-26-9-11-27(12-10-26)19-7-5-18(24)6-8-19/h1-8,14H,9-13,25H2
InChIKeyWTJJQPAIMDOFHJ-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.19
Rot. Bonds5

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

[2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068666) has the molecular formula C22H21Cl2N3OS and a molecular weight of 446.40 g/mol. Its IUPAC name is [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068666
Molecular FormulaC22H21Cl2N3OS
Molecular Weight446.40 g/mol
Exact Mass445.08
IUPAC Name[2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3OS/c23-17-3-1-15(2-4-17)21(28)20-16(14-29-22(20)25)13-26-9-11-27(12-10-26)19-7-5-18(24)6-8-19/h1-8,14H,9-13,25H2
InChIKeyWTJJQPAIMDOFHJ-UHFFFAOYSA-N
XLogP5.19
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.19
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-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068666) is [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is WTJJQPAIMDOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS/c23-17-3-1-15(2-4-17)21(28)20-16(14-29-22(20)25)13-26-9-11-27(12-10-26)19-7-5-18(24)6-8-19/h1-8,14H,9-13,25H2.
What are the key properties of [2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 446.40 g/mol, XLogP of 5.19, 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-chlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).