N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide

C25H29N3O2S — CID 41473395

IUPACN-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C25H29N3O2S/c1-19-20(2)27(17-23-14-9-15-30-23)25(26-19)31-18-24(29)28(22-12-7-4-8-13-22)16-21-10-5-3-6-11-21/h3-8,10-13,23H,9,14-18H2,1-2H3/t23-/m0/s1
InChIKeyXFBJAOIPRXHKBS-QHCPKHFHSA-N
MW435.59 g/mol
LogP5.00
Rot. Bonds8

About N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide

N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 41473395) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID41473395
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C25H29N3O2S/c1-19-20(2)27(17-23-14-9-15-30-23)25(26-19)31-18-24(29)28(22-12-7-4-8-13-22)16-21-10-5-3-6-11-21/h3-8,10-13,23H,9,14-18H2,1-2H3/t23-/m0/s1
InChIKeyXFBJAOIPRXHKBS-QHCPKHFHSA-N
XLogP5.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
CID 98684224
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
CID 30035436
N-(2-cyanoethyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 24573945
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
CID 25324453
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
2-[[5-benzyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154468
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 93255820

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide (CID 41473395) is N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide is Cc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is XFBJAOIPRXHKBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19-20(2)27(17-23-14-9-15-30-23)25(26-19)31-18-24(29)28(22-12-7-4-8-13-22)16-21-10-5-3-6-11-21/h3-8,10-13,23H,9,14-18H2,1-2H3/t23-/m0/s1.
What are the key properties of N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide?
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 435.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 41473395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).