1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

C23H31N3O2S2 — CID 164873682

IUPAC1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1c1nc(-c2ccc(C)cc2)cn1C(=O)C(C)SC
InChIInChI=1S/C23H31N3O2S2/c1-15-9-11-18(12-10-15)19-14-26(23(28)17(3)30-5)21(24-19)20-8-6-7-13-25(20)22(27)16(2)29-4/h9-12,14,16-17,20H,6-8,13H2,1-5H3
InChIKeyFOWDUPMGYONKNA-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.06
Rot. Bonds6

About 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 164873682) has the molecular formula C23H31N3O2S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID164873682
Molecular FormulaC23H31N3O2S2
Molecular Weight445.65 g/mol
Exact Mass445.19
IUPAC Name1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1c1nc(-c2ccc(C)cc2)cn1C(=O)C(C)SC
InChIInChI=1S/C23H31N3O2S2/c1-15-9-11-18(12-10-15)19-14-26(23(28)17(3)30-5)21(24-19)20-8-6-7-13-25(20)22(27)16(2)29-4/h9-12,14,16-17,20H,6-8,13H2,1-5H3
InChIKeyFOWDUPMGYONKNA-UHFFFAOYSA-N
XLogP5.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 164873682) is 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is CSC(C)C(=O)N1CCCCC1c1nc(-c2ccc(C)cc2)cn1C(=O)C(C)SC.
What is the InChIKey of 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is FOWDUPMGYONKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S2/c1-15-9-11-18(12-10-15)19-14-26(23(28)17(3)30-5)21(24-19)20-8-6-7-13-25(20)22(27)16(2)29-4/h9-12,14,16-17,20H,6-8,13H2,1-5H3.
What are the key properties of 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 445.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 164873682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).