1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one

C15H24N2OS — CID 124590420

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(CCCC(=O)N2C[C@@H](C)N[C@@H](C)C2)s1
InChIInChI=1S/C15H24N2OS/c1-11-9-17(10-12(2)16-11)15(18)6-4-5-14-8-7-13(3)19-14/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t11-,12+
InChIKeyOSHISXRGXYPQIT-TXEJJXNPSA-N
MW280.44 g/mol
LogP2.59
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one (PubChem CID 124590420) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
PubChem CID124590420
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(CCCC(=O)N2C[C@@H](C)N[C@@H](C)C2)s1
InChIInChI=1S/C15H24N2OS/c1-11-9-17(10-12(2)16-11)15(18)6-4-5-14-8-7-13(3)19-14/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t11-,12+
InChIKeyOSHISXRGXYPQIT-TXEJJXNPSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
(3S)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 99623166
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
[(3R)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidin-3-yl]methanesulfonamide
CID 96560950
5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124590121
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
4-(5-methylthiophen-2-yl)-N-pyrrolidin-3-ylbutanamide
CID 119453783
1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one
CID 122630077
1-[2-(aminomethyl)piperidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one;hydrochloride
CID 119469364
3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589955

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one (CID 124590420) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one is Cc1ccc(CCCC(=O)N2C[C@@H](C)N[C@@H](C)C2)s1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one?
The InChIKey is OSHISXRGXYPQIT-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-11-9-17(10-12(2)16-11)15(18)6-4-5-14-8-7-13(3)19-14/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t11-,12+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one has a molecular weight of 280.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 124590420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).