4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide

C26H24ClN3O2S — CID 112844814

IUPAC4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-18(2)30(16-24-28-29-25(32-24)22-10-6-7-11-23(22)27)26(31)20-12-14-21(15-13-20)33-17-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3
InChIKeyDTLNRKFJNOTBFO-UHFFFAOYSA-N
MW478.02 g/mol
LogP6.73
Rot. Bonds8

About 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide

4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 112844814) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID112844814
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-18(2)30(16-24-28-29-25(32-24)22-10-6-7-11-23(22)27)26(31)20-12-14-21(15-13-20)33-17-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3
InChIKeyDTLNRKFJNOTBFO-UHFFFAOYSA-N
XLogP6.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide
CID 112794811
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 8698129
3-benzamido-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 55630767
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-ylfuran-2-carboxamide
CID 51240926
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methyl-6-phenyl-N-propan-2-ylpyridine-3-carboxamide
CID 55451475
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 16563213
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylsulfonyl-N-propan-2-ylbenzamide
CID 55332799
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-4-(tetrazol-1-yl)benzamide
CID 55771174
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 55358667
5-bromo-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluoro-N-propan-2-ylbenzamide
CID 112794809
3-acetamido-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 55332563
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 16558736

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide (CID 112844814) is 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is DTLNRKFJNOTBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-18(2)30(16-24-28-29-25(32-24)22-10-6-7-11-23(22)27)26(31)20-12-14-21(15-13-20)33-17-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide?
4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 478.02 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 112844814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).