2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone

C32H34N6OS — CID 159295173

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCCCn1nc(CN2CCN(c3ccc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)c2ccccc21
InChIInChI=1S/C32H34N6OS/c1-2-13-38-29-7-4-3-6-26(29)28(35-38)22-36-14-16-37(17-15-36)32-12-10-24(21-34-32)30(39)20-25-19-23(9-11-27(25)33)31-8-5-18-40-31/h3-12,18-19,21H,2,13-17,20,22,33H2,1H3
InChIKeyLAPVXAJKZGNKRB-UHFFFAOYSA-N
MW550.73 g/mol
LogP5.90
Rot. Bonds9

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 159295173) has the molecular formula C32H34N6OS and a molecular weight of 550.73 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone
PubChem CID159295173
Molecular FormulaC32H34N6OS
Molecular Weight550.73 g/mol
Exact Mass550.25
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCCCn1nc(CN2CCN(c3ccc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)c2ccccc21
InChIInChI=1S/C32H34N6OS/c1-2-13-38-29-7-4-3-6-26(29)28(35-38)22-36-14-16-37(17-15-36)32-12-10-24(21-34-32)30(39)20-25-19-23(9-11-27(25)33)31-8-5-18-40-31/h3-12,18-19,21H,2,13-17,20,22,33H2,1H3
InChIKeyLAPVXAJKZGNKRB-UHFFFAOYSA-N
XLogP5.90
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 159295173) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone is CCCn1nc(CN2CCN(c3ccc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)c2ccccc21.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is LAPVXAJKZGNKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6OS/c1-2-13-38-29-7-4-3-6-26(29)28(35-38)22-36-14-16-37(17-15-36)32-12-10-24(21-34-32)30(39)20-25-19-23(9-11-27(25)33)31-8-5-18-40-31/h3-12,18-19,21H,2,13-17,20,22,33H2,1H3.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 550.73 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).