N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C23H22N4O2S2 — CID 46543156

IUPACN-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)o2)s1
InChIInChI=1S/C23H22N4O2S2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-19(28)27(3)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,14H2,1-3H3
InChIKeyTVBMAVKDYVDNJB-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.15
Rot. Bonds7

About N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 46543156) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID46543156
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC NameN-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc(C)c(-c2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)o2)s1
InChIInChI=1S/C23H22N4O2S2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-19(28)27(3)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,14H2,1-3H3
InChIKeyTVBMAVKDYVDNJB-UHFFFAOYSA-N
XLogP5.15
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzhydryl-N-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 35795719
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652967
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55547186
N-[(4-bromophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24652908
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55547104
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 34358258
N-[1-(2-chlorophenyl)ethyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652924
N-cyclopropyl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867244
1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 24669933
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 24652971
1-(azocan-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43047079
N-(cyclohexylmethyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 128925322

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 46543156) is N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is Cc1nc(C)c(-c2nnc(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)o2)s1.
What is the InChIKey of N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is TVBMAVKDYVDNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-15-21(31-16(2)24-15)22-25-26-23(29-22)30-14-19(28)27(3)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,14H2,1-3H3.
What are the key properties of N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 450.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 46543156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).