3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide

C18H19Cl2N3O2S — CID 9180778

IUPAC3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S/c19-15-2-1-14(9-16(15)20)18(25)21-10-17(24)23-6-4-22(5-7-23)11-13-3-8-26-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,21,25)
InChIKeyNCHUSMHCYLMHHH-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.13
Rot. Bonds5

About 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide

3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 9180778) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
PubChem CID9180778
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC Name3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S/c19-15-2-1-14(9-16(15)20)18(25)21-10-17(24)23-6-4-22(5-7-23)11-13-3-8-26-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,21,25)
InChIKeyNCHUSMHCYLMHHH-UHFFFAOYSA-N
XLogP3.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide (CID 9180778) is 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is NCHUSMHCYLMHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c19-15-2-1-14(9-16(15)20)18(25)21-10-17(24)23-6-4-22(5-7-23)11-13-3-8-26-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,21,25).
What are the key properties of 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide?
3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 412.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 9180778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).