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

C13H18ClN3O2S — CID 94177606

IUPAC4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-9(11-3-4-12(14)20-11)15-13(19)17-7-5-16(6-8-17)10(2)18/h3-4,9H,5-8H2,1-2H3,(H,15,19)/t9-/m0/s1
InChIKeyLHBGHGJRZMEEQL-VIFPVBQESA-N
MW315.83 g/mol
LogP2.34
Rot. Bonds2

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

4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide (PubChem CID 94177606) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide
PubChem CID94177606
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-9(11-3-4-12(14)20-11)15-13(19)17-7-5-16(6-8-17)10(2)18/h3-4,9H,5-8H2,1-2H3,(H,15,19)/t9-/m0/s1
InChIKeyLHBGHGJRZMEEQL-VIFPVBQESA-N
XLogP2.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide (CID 94177606) is 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is LHBGHGJRZMEEQL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-9(11-3-4-12(14)20-11)15-13(19)17-7-5-16(6-8-17)10(2)18/h3-4,9H,5-8H2,1-2H3,(H,15,19)/t9-/m0/s1.
What are the key properties of 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide?
4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 94177606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).