[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone

C23H22Cl3N3OS — CID 25068506

IUPAC[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H22Cl3N3OS/c1-14-18(21(23(27)31-14)22(30)15-2-4-16(24)5-3-15)13-28-8-10-29(11-9-28)17-6-7-19(25)20(26)12-17/h2-7,12H,8-11,13,27H2,1H3
InChIKeyNQOCPHPCHPECPX-UHFFFAOYSA-N
MW494.88 g/mol
LogP6.15
Rot. Bonds5

About [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068506) has the molecular formula C23H22Cl3N3OS and a molecular weight of 494.88 g/mol. Its IUPAC name is [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068506
Molecular FormulaC23H22Cl3N3OS
Molecular Weight494.88 g/mol
Exact Mass493.05
IUPAC Name[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H22Cl3N3OS/c1-14-18(21(23(27)31-14)22(30)15-2-4-16(24)5-3-15)13-28-8-10-29(11-9-28)17-6-7-19(25)20(26)12-17/h2-7,12H,8-11,13,27H2,1H3
InChIKeyNQOCPHPCHPECPX-UHFFFAOYSA-N
XLogP6.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068506) is [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone is Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is NQOCPHPCHPECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3OS/c1-14-18(21(23(27)31-14)22(30)15-2-4-16(24)5-3-15)13-28-8-10-29(11-9-28)17-6-7-19(25)20(26)12-17/h2-7,12H,8-11,13,27H2,1H3.
What are the key properties of [2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 494.88 g/mol, XLogP of 6.15, 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-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).