4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one

C15H21ClN2O2S — CID 99787800

IUPAC4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)[C@H](C)c2ccc(Cl)s2)CC1=O
InChIInChI=1S/C15H21ClN2O2S/c1-10(2)8-17-6-7-18(9-14(17)19)15(20)11(3)12-4-5-13(16)21-12/h4-5,10-11H,6-9H2,1-3H3/t11-/m1/s1
InChIKeyWBDCLXYILUNYNP-LLVKDONJSA-N
MW328.87 g/mol
LogP2.83
Rot. Bonds4

About 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one

4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one (PubChem CID 99787800) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one
PubChem CID99787800
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)[C@H](C)c2ccc(Cl)s2)CC1=O
InChIInChI=1S/C15H21ClN2O2S/c1-10(2)8-17-6-7-18(9-14(17)19)15(20)11(3)12-4-5-13(16)21-12/h4-5,10-11H,6-9H2,1-3H3/t11-/m1/s1
InChIKeyWBDCLXYILUNYNP-LLVKDONJSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one (CID 99787800) is 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one is CC(C)CN1CCN(C(=O)[C@H](C)c2ccc(Cl)s2)CC1=O.
What is the InChIKey of 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is WBDCLXYILUNYNP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-10(2)8-17-6-7-18(9-14(17)19)15(20)11(3)12-4-5-13(16)21-12/h4-5,10-11H,6-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one?
4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 328.87 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 99787800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).