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

C21H21ClN4OS — CID 25068717

IUPAC[2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2
InChIKeyLRNXGDCNTQAXDV-UHFFFAOYSA-N
MW412.95 g/mol
LogP3.93
Rot. Bonds5

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

[2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068717) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068717
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name[2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2
InChIKeyLRNXGDCNTQAXDV-UHFFFAOYSA-N
XLogP3.93
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068717) is [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccccn3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is LRNXGDCNTQAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2.
What are the key properties of [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 412.95 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).