2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide

C21H21Cl2N3O2S — CID 55361355

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O2S/c1-2-11-26(20(27)14-29-13-15-7-9-16(22)10-8-15)12-19-24-25-21(28-19)17-5-3-4-6-18(17)23/h3-10H,2,11-14H2,1H3
InChIKeyUFLFWFCBGBFCQP-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.72
Rot. Bonds9

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide (PubChem CID 55361355) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide
PubChem CID55361355
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O2S/c1-2-11-26(20(27)14-29-13-15-7-9-16(22)10-8-15)12-19-24-25-21(28-19)17-5-3-4-6-18(17)23/h3-10H,2,11-14H2,1H3
InChIKeyUFLFWFCBGBFCQP-UHFFFAOYSA-N
XLogP5.72
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.72
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]-2-(2,4-dichlorophenoxy)-N-propylacetamide
CID 55361158
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)-N-propylacetamide
CID 55361092
2-(4-chlorophenyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 55432986
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,2-diphenyl-N-propylacetamide
CID 55361278
2-(4-bromophenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide
CID 55361069
5-bromo-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluoro-N-propylbenzamide
CID 55361219
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 134021234
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide
CID 78788619
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(phenoxymethyl)-N-propylbenzamide
CID 24684596
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)-N-propylacetamide
CID 55870987
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 55361279
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
CID 78788628

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide (CID 55361355) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide?
The InChIKey is UFLFWFCBGBFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-2-11-26(20(27)14-29-13-15-7-9-16(22)10-8-15)12-19-24-25-21(28-19)17-5-3-4-6-18(17)23/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide has a molecular weight of 450.39 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylacetamide is sourced from PubChem (CID 55361355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).