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

C22H22ClN3O2S2 — CID 112794811

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-14(2)26(13-19-24-25-20(28-19)17-5-3-4-6-18(17)23)21(27)15-7-9-16(10-8-15)22-29-11-12-30-22/h3-10,14,22H,11-13H2,1-2H3
InChIKeyMOXDVTPMILIKKY-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.92
Rot. Bonds6

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide (PubChem CID 112794811) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide
PubChem CID112794811
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-14(2)26(13-19-24-25-20(28-19)17-5-3-4-6-18(17)23)21(27)15-7-9-16(10-8-15)22-29-11-12-30-22/h3-10,14,22H,11-13H2,1-2H3
InChIKeyMOXDVTPMILIKKY-UHFFFAOYSA-N
XLogP5.92
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfanyl-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 112844814
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-ylfuran-2-carboxamide
CID 51240926
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]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 8698129
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55498908
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
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methyl-6-phenyl-N-propan-2-ylpyridine-3-carboxamide
CID 55451475
5-bromo-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluoro-N-propan-2-ylbenzamide
CID 112794809
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-propan-2-yloxybenzamide
CID 16557574

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide (CID 112794811) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide?
The InChIKey is MOXDVTPMILIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-14(2)26(13-19-24-25-20(28-19)17-5-3-4-6-18(17)23)21(27)15-7-9-16(10-8-15)22-29-11-12-30-22/h3-10,14,22H,11-13H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide has a molecular weight of 460.02 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(1,3-dithiolan-2-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 112794811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).