1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone

C26H31N3O2S — CID 43996371

IUPAC1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-20-7-9-23(10-8-20)16-29-17-24(18-30)27-26(29)32-19-25(31)28-13-11-22(12-14-28)15-21-5-3-2-4-6-21/h2-10,17,22,30H,11-16,18-19H2,1H3
InChIKeyMYMGPPCZYWUFSW-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.31
Rot. Bonds8

About 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone (PubChem CID 43996371) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
PubChem CID43996371
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-20-7-9-23(10-8-20)16-29-17-24(18-30)27-26(29)32-19-25(31)28-13-11-22(12-14-28)15-21-5-3-2-4-6-21/h2-10,17,22,30H,11-16,18-19H2,1H3
InChIKeyMYMGPPCZYWUFSW-UHFFFAOYSA-N
XLogP4.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996389
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 7621384
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone (CID 43996371) is 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone is Cc1ccc(Cn2cc(CO)nc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The InChIKey is MYMGPPCZYWUFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-20-7-9-23(10-8-20)16-29-17-24(18-30)27-26(29)32-19-25(31)28-13-11-22(12-14-28)15-21-5-3-2-4-6-21/h2-10,17,22,30H,11-16,18-19H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone has a molecular weight of 449.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 43996371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).