methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C24H25N3O3S — CID 4858694

IUPACmethyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C24H25N3O3S/c1-30-23(29)19-12-14-27(15-13-19)20(28)16-31-24-25-21(17-8-4-2-5-9-17)22(26-24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26)
InChIKeyHSFXLFHONHFDEG-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.25
Rot. Bonds6

About methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 4858694) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID4858694
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C24H25N3O3S/c1-30-23(29)19-12-14-27(15-13-19)20(28)16-31-24-25-21(17-8-4-2-5-9-17)22(26-24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26)
InChIKeyHSFXLFHONHFDEG-UHFFFAOYSA-N
XLogP4.25
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9364448
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24571353
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 7633658
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 11740568
methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922393
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
N-(1,1-dioxothiolan-2-yl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 66485255
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 41153324
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
CID 67920634

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 4858694) is methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is HSFXLFHONHFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-30-23(29)19-12-14-27(15-13-19)20(28)16-31-24-25-21(17-8-4-2-5-9-17)22(26-24)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26).
What are the key properties of methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4858694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).