1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

C16H28N4OS — CID 72898928

IUPAC1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(c2nccn2CCN(C)C)CC1
InChIInChI=1S/C16H28N4OS/c1-18(2)11-12-20-10-7-17-16(20)14-4-8-19(9-5-14)15(21)6-13-22-3/h7,10,14H,4-6,8-9,11-13H2,1-3H3
InChIKeyJHBMDEMPCVDLLX-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.90
Rot. Bonds7

About 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 72898928) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID72898928
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(c2nccn2CCN(C)C)CC1
InChIInChI=1S/C16H28N4OS/c1-18(2)11-12-20-10-7-17-16(20)14-4-8-19(9-5-14)15(21)6-13-22-3/h7,10,14H,4-6,8-9,11-13H2,1-3H3
InChIKeyJHBMDEMPCVDLLX-UHFFFAOYSA-N
XLogP1.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

1-(3-Imidazol-1-ylpiperidin-1-yl)-3-methylsulfanylpropan-1-one
CID 53595147
2-Methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 56779778
1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
3-(1H-imidazol-2-yl)-1-[3-(methylthio)propanoyl]piperidine
CID 70723520
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperidine
CID 70752396
1-[2-(dimethylamino)ethyl]-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone
CID 70777043
1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70784281
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
1-(cyclobutylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 72857947
1-(cyclopropylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72893576
1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72924602
2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 75369808

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 72898928) is 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC(c2nccn2CCN(C)C)CC1.
What is the InChIKey of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is JHBMDEMPCVDLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-18(2)11-12-20-10-7-17-16(20)14-4-8-19(9-5-14)15(21)6-13-22-3/h7,10,14H,4-6,8-9,11-13H2,1-3H3.
What are the key properties of 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 324.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 72898928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).