2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

C17H29N3O3S — CID 7115918

IUPAC2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ncc(CO)n1C[C@@H]1CCCO1)C(C)C
InChIInChI=1S/C17H29N3O3S/c1-12(2)20(13(3)4)16(22)11-24-17-18-8-14(10-21)19(17)9-15-6-5-7-23-15/h8,12-13,15,21H,5-7,9-11H2,1-4H3/t15-/m0/s1
InChIKeyQRJJBWJNJWNVLM-HNNXBMFYSA-N
MW355.50 g/mol
LogP2.29
Rot. Bonds8

About 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 7115918) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID7115918
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ncc(CO)n1C[C@@H]1CCCO1)C(C)C
InChIInChI=1S/C17H29N3O3S/c1-12(2)20(13(3)4)16(22)11-24-17-18-8-14(10-21)19(17)9-15-6-5-7-23-15/h8,12-13,15,21H,5-7,9-11H2,1-4H3/t15-/m0/s1
InChIKeyQRJJBWJNJWNVLM-HNNXBMFYSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-[1-(cyclohexylmethyl)-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 42795562
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
[3-methyl-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methanol
CID 154739923
N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 95737453
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 40795320

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (CID 7115918) is 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1ncc(CO)n1C[C@@H]1CCCO1)C(C)C.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is QRJJBWJNJWNVLM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-12(2)20(13(3)4)16(22)11-24-17-18-8-14(10-21)19(17)9-15-6-5-7-23-15/h8,12-13,15,21H,5-7,9-11H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 355.50 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 7115918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).