N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide

C21H21ClN4O4S — CID 55358667

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C
InChIInChI=1S/C21H21ClN4O4S/c1-13(2)25(12-19-23-24-20(30-19)17-6-4-5-7-18(17)22)21(27)14(3)31-16-10-8-15(9-11-16)26(28)29/h4-11,13-14H,12H2,1-3H3
InChIKeySOIRHSNKELMODI-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.22
Rot. Bonds8

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 55358667) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID55358667
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C
InChIInChI=1S/C21H21ClN4O4S/c1-13(2)25(12-19-23-24-20(30-19)17-6-4-5-7-18(17)22)21(27)14(3)31-16-10-8-15(9-11-16)26(28)29/h4-11,13-14H,12H2,1-3H3
InChIKeySOIRHSNKELMODI-UHFFFAOYSA-N
XLogP5.22
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide (CID 55358667) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is SOIRHSNKELMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13(2)25(12-19-23-24-20(30-19)17-6-4-5-7-18(17)22)21(27)14(3)31-16-10-8-15(9-11-16)26(28)29/h4-11,13-14H,12H2,1-3H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 460.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 55358667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).