1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C17H20ClN3OS — CID 56814591

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cn1
InChIInChI=1S/C17H20ClN3OS/c1-13-2-3-14(11-19-13)10-17(22)21-8-6-20(7-9-21)12-15-4-5-16(18)23-15/h2-5,11H,6-10,12H2,1H3
InChIKeyVTYHLZJMDMPODM-UHFFFAOYSA-N
MW349.89 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 56814591) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID56814591
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cn1
InChIInChI=1S/C17H20ClN3OS/c1-13-2-3-14(11-19-13)10-17(22)21-8-6-20(7-9-21)12-15-4-5-16(18)23-15/h2-5,11H,6-10,12H2,1H3
InChIKeyVTYHLZJMDMPODM-UHFFFAOYSA-N
XLogP2.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 56814591) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cn1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is VTYHLZJMDMPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-13-2-3-14(11-19-13)10-17(22)21-8-6-20(7-9-21)12-15-4-5-16(18)23-15/h2-5,11H,6-10,12H2,1H3.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 349.89 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 56814591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).