N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C25H30N4O3S — CID 25408431

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)o2)c1
InChIInChI=1S/C25H30N4O3S/c1-18-6-4-7-20(14-18)24-26-27-25(32-24)33-17-23(30)29(16-22-8-5-13-31-22)15-19-9-11-21(12-10-19)28(2)3/h4,6-7,9-12,14,22H,5,8,13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyFRJKRNRUYCXUDN-JOCHJYFZSA-N
MW466.61 g/mol
LogP4.41
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25408431) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID25408431
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)o2)c1
InChIInChI=1S/C25H30N4O3S/c1-18-6-4-7-20(14-18)24-26-27-25(32-24)33-17-23(30)29(16-22-8-5-13-31-22)15-19-9-11-21(12-10-19)28(2)3/h4,6-7,9-12,14,22H,5,8,13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyFRJKRNRUYCXUDN-JOCHJYFZSA-N
XLogP4.41
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202301
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25408723
N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17438609
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25394447
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55445900
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35526794
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25408937
N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78798952
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25408431) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)o2)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FRJKRNRUYCXUDN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18-6-4-7-20(14-18)24-26-27-25(32-24)33-17-23(30)29(16-22-8-5-13-31-22)15-19-9-11-21(12-10-19)28(2)3/h4,6-7,9-12,14,22H,5,8,13,15-17H2,1-3H3/t22-/m1/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).