1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

C12H19N3OS — CID 124614030

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cscn2)C[C@H](C)N1
InChIInChI=1S/C12H19N3OS/c1-9-5-15(6-10(2)14-9)12(16)4-3-11-7-17-8-13-11/h7-10,14H,3-6H2,1-2H3/t9-,10+
InChIKeyZPOWYLHMXAWQJX-AOOOYVTPSA-N
MW253.37 g/mol
LogP1.28
Rot. Bonds3

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

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 124614030) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID124614030
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cscn2)C[C@H](C)N1
InChIInChI=1S/C12H19N3OS/c1-9-5-15(6-10(2)14-9)12(16)4-3-11-7-17-8-13-11/h7-10,14H,3-6H2,1-2H3/t9-,10+
InChIKeyZPOWYLHMXAWQJX-AOOOYVTPSA-N
XLogP1.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608
N-tert-butyl-4-[3-(1,3-thiazol-4-yl)propanoyl]piperazine-1-carboxamide
CID 91648931
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 138993878
3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589955
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120808866
1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 96511733
3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258334
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 124614030) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2cscn2)C[C@H](C)N1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is ZPOWYLHMXAWQJX-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-5-15(6-10(2)14-9)12(16)4-3-11-7-17-8-13-11/h7-10,14H,3-6H2,1-2H3/t9-,10+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 253.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 124614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).