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

C26H29N3O4S — CID 40795320

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H29N3O4S/c1-28(15-21-17-32-23-11-5-6-12-24(23)33-21)25(30)18-34-26-27-14-22(19-8-3-2-4-9-19)29(26)16-20-10-7-13-31-20/h2-6,8-9,11-12,14,20-21H,7,10,13,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyMCOHTCUFTVQPIV-LEWJYISDSA-N
MW479.60 g/mol
LogP4.12
Rot. Bonds8

About 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

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 (PubChem CID 40795320) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID40795320
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H29N3O4S/c1-28(15-21-17-32-23-11-5-6-12-24(23)33-21)25(30)18-34-26-27-14-22(19-8-3-2-4-9-19)29(26)16-20-10-7-13-31-20/h2-6,8-9,11-12,14,20-21H,7,10,13,15-18H2,1H3/t20-,21+/m0/s1
InChIKeyMCOHTCUFTVQPIV-LEWJYISDSA-N
XLogP4.12
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591737
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is MCOHTCUFTVQPIV-LEWJYISDSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-28(15-21-17-32-23-11-5-6-12-24(23)33-21)25(30)18-34-26-27-14-22(19-8-3-2-4-9-19)29(26)16-20-10-7-13-31-20/h2-6,8-9,11-12,14,20-21H,7,10,13,15-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40795320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).