1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione

C15H19ClN2O2S — CID 64902201

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)C(C)(C2CC2)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C15H19ClN2O2S/c1-14(2)13(20)18(8-10-6-7-11(16)21-10)15(3,9-4-5-9)12(19)17-14/h6-7,9H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyBLVBMSZWYQUSEB-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.81
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione

1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 64902201) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID64902201
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)C(C)(C2CC2)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C15H19ClN2O2S/c1-14(2)13(20)18(8-10-6-7-11(16)21-10)15(3,9-4-5-9)12(19)17-14/h6-7,9H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyBLVBMSZWYQUSEB-UHFFFAOYSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione (CID 64902201) is 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione is CC1(C)NC(=O)C(C)(C2CC2)N(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is BLVBMSZWYQUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-14(2)13(20)18(8-10-6-7-11(16)21-10)15(3,9-4-5-9)12(19)17-14/h6-7,9H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione?
1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 326.85 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 64902201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).