1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

C17H27N3O2S — CID 70767836

IUPAC1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2CC2CC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-23-11-6-15(21)17(22)19-8-4-14(5-9-19)16-18-7-10-20(16)12-13-2-3-13/h7,10,13-15,21H,2-6,8-9,11-12H2,1H3
InChIKeyLIVSPMDXNIOHBS-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.11
Rot. Bonds7

About 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (PubChem CID 70767836) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
PubChem CID70767836
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2CC2CC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-23-11-6-15(21)17(22)19-8-4-14(5-9-19)16-18-7-10-20(16)12-13-2-3-13/h7,10,13-15,21H,2-6,8-9,11-12H2,1H3
InChIKeyLIVSPMDXNIOHBS-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The IUPAC name of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (CID 70767836) is 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is CSCCC(O)C(=O)N1CCC(c2nccn2CC2CC2)CC1.
What is the InChIKey of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The InChIKey is LIVSPMDXNIOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-23-11-6-15(21)17(22)19-8-4-14(5-9-19)16-18-7-10-20(16)12-13-2-3-13/h7,10,13-15,21H,2-6,8-9,11-12H2,1H3.
What are the key properties of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 70767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).