4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide

C12H16ClN3O2S — CID 51084817

IUPAC4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-9(17)15-4-6-16(7-5-15)12(18)14-8-10-2-3-11(13)19-10/h2-3H,4-8H2,1H3,(H,14,18)
InChIKeyVDSFBQWWBGQEPX-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.78
Rot. Bonds2

About 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide

4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 51084817) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID51084817
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-9(17)15-4-6-16(7-5-15)12(18)14-8-10-2-3-11(13)19-10/h2-3H,4-8H2,1H3,(H,14,18)
InChIKeyVDSFBQWWBGQEPX-UHFFFAOYSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 51084817) is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is VDSFBQWWBGQEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-9(17)15-4-6-16(7-5-15)12(18)14-8-10-2-3-11(13)19-10/h2-3H,4-8H2,1H3,(H,14,18).
What are the key properties of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide?
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 301.80 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 51084817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).