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

C23H22Cl2N2OS — CID 24798774

IUPAC[2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCC(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2OS/c24-19-5-1-15(2-6-19)16-9-11-27(12-10-16)13-18-14-29-23(26)21(18)22(28)17-3-7-20(25)8-4-17/h1-8,14,16H,9-13,26H2
InChIKeyVQGCSQVHKQRFTI-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.25
Rot. Bonds5

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

[2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 24798774) has the molecular formula C23H22Cl2N2OS and a molecular weight of 445.42 g/mol. Its IUPAC name is [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID24798774
Molecular FormulaC23H22Cl2N2OS
Molecular Weight445.42 g/mol
Exact Mass444.08
IUPAC Name[2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCC(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2OS/c24-19-5-1-15(2-6-19)16-9-11-27(12-10-16)13-18-14-29-23(26)21(18)22(28)17-3-7-20(25)8-4-17/h1-8,14,16H,9-13,26H2
InChIKeyVQGCSQVHKQRFTI-UHFFFAOYSA-N
XLogP6.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 24798774) is [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCC(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is VQGCSQVHKQRFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2OS/c24-19-5-1-15(2-6-19)16-9-11-27(12-10-16)13-18-14-29-23(26)21(18)22(28)17-3-7-20(25)8-4-17/h1-8,14,16H,9-13,26H2.
What are the key properties of [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 445.42 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 24798774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).