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

C21H25ClN2O4S — CID 4791187

IUPAC1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C21H25ClN2O4S/c1-27-16-3-5-18(28-2)15(13-16)14-23-9-11-24(12-10-23)21(26)8-4-17(25)19-6-7-20(22)29-19/h3,5-7,13H,4,8-12,14H2,1-2H3
InChIKeyASBLJADRPJPFOH-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.73
Rot. Bonds8

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

1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 4791187) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID4791187
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C21H25ClN2O4S/c1-27-16-3-5-18(28-2)15(13-16)14-23-9-11-24(12-10-23)21(26)8-4-17(25)19-6-7-20(22)29-19/h3,5-7,13H,4,8-12,14H2,1-2H3
InChIKeyASBLJADRPJPFOH-UHFFFAOYSA-N
XLogP3.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399
(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51577256
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 31559483
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17385092
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione (CID 4791187) is 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione is COc1ccc(OC)c(CN2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is ASBLJADRPJPFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-27-16-3-5-18(28-2)15(13-16)14-23-9-11-24(12-10-23)21(26)8-4-17(25)19-6-7-20(22)29-19/h3,5-7,13H,4,8-12,14H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 436.96 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 4791187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).