1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione

C17H23ClN2O3S — CID 134021698

IUPAC1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H23ClN2O3S/c1-17(2,3)16(23)20-10-8-19(9-11-20)15(22)7-4-12(21)13-5-6-14(18)24-13/h5-6H,4,7-11H2,1-3H3
InChIKeyZFOIHJOJYUOWAU-UHFFFAOYSA-N
MW370.90 g/mol
LogP3.08
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione

1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 134021698) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
PubChem CID134021698
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H23ClN2O3S/c1-17(2,3)16(23)20-10-8-19(9-11-20)15(22)7-4-12(21)13-5-6-14(18)24-13/h5-6H,4,7-11H2,1-3H3
InChIKeyZFOIHJOJYUOWAU-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione (CID 134021698) is 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione is CC(C)(C)C(=O)N1CCN(C(=O)CCC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is ZFOIHJOJYUOWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-17(2,3)16(23)20-10-8-19(9-11-20)15(22)7-4-12(21)13-5-6-14(18)24-13/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 370.90 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 134021698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).