3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one

C13H19ClN2OS — CID 124589955

IUPAC3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@@H](C)N1
InChIInChI=1S/C13H19ClN2OS/c1-9-6-16(7-10(2)15-9)13(17)4-3-12-5-11(14)8-18-12/h5,8-10,15H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNDVNKIRJZPBOCA-NXEZZACHSA-N
MW286.83 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one

3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 124589955) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID124589955
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@@H](C)N1
InChIInChI=1S/C13H19ClN2OS/c1-9-6-16(7-10(2)15-9)13(17)4-3-12-5-11(14)8-18-12/h5,8-10,15H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNDVNKIRJZPBOCA-NXEZZACHSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120995039
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorothiophen-2-yl)propan-1-one
CID 119411874
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
3-(4-chlorothiophen-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397351
2-[(2S)-4-[3-(4-chlorothiophen-2-yl)propanoyl]morpholin-2-yl]acetic acid
CID 124702416
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 124614030
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 124590420
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 124589955) is 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)CCc2cc(Cl)cs2)C[C@@H](C)N1.
What is the InChIKey of 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is NDVNKIRJZPBOCA-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9-6-16(7-10(2)15-9)13(17)4-3-12-5-11(14)8-18-12/h5,8-10,15H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one?
3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 286.83 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124589955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).