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

C24H26ClN3O2S — CID 25069334

IUPAC[2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(N2CCN(Cc3c(C)sc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H26ClN3O2S/c1-16-21(22(24(26)31-16)23(29)17-3-5-18(25)6-4-17)15-27-11-13-28(14-12-27)19-7-9-20(30-2)10-8-19/h3-10H,11-15,26H2,1-2H3
InChIKeyGTPCHQHXBLWZKO-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.85
Rot. Bonds6

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

[2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25069334) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25069334
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name[2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(N2CCN(Cc3c(C)sc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H26ClN3O2S/c1-16-21(22(24(26)31-16)23(29)17-3-5-18(25)6-4-17)15-27-11-13-28(14-12-27)19-7-9-20(30-2)10-8-19/h3-10H,11-15,26H2,1-2H3
InChIKeyGTPCHQHXBLWZKO-UHFFFAOYSA-N
XLogP4.85
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone (CID 25069334) is [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone is COc1ccc(N2CCN(Cc3c(C)sc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is GTPCHQHXBLWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-16-21(22(24(26)31-16)23(29)17-3-5-18(25)6-4-17)15-27-11-13-28(14-12-27)19-7-9-20(30-2)10-8-19/h3-10H,11-15,26H2,1-2H3.
What are the key properties of [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 456.01 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25069334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).