(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide

C18H15BrN4O4S — CID 40919682

IUPAC(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H15BrN4O4S/c1-10-9-12(23(25)26)7-8-15(10)20-16(24)11(2)28-18-22-21-17(27-18)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyVBIDDTUMKLJTJB-NSHDSACASA-N
MW463.31 g/mol
LogP4.84
Rot. Bonds6

About (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide

(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 40919682) has the molecular formula C18H15BrN4O4S and a molecular weight of 463.31 g/mol. Its IUPAC name is (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID40919682
Molecular FormulaC18H15BrN4O4S
Molecular Weight463.31 g/mol
Exact Mass462.00
IUPAC Name(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H15BrN4O4S/c1-10-9-12(23(25)26)7-8-15(10)20-16(24)11(2)28-18-22-21-17(27-18)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyVBIDDTUMKLJTJB-NSHDSACASA-N
XLogP4.84
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
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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Related Compounds

(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683083
N-(2,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 84865773
N-(2,4-difluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 84865788
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
(2S)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682860
(2R)-N-(2,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7682861
(2S)-N-(4-chloro-2-fluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889751
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7500463
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855641
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 40855642
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592882
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 40919682) is (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is VBIDDTUMKLJTJB-NSHDSACASA-N. The full InChI is InChI=1S/C18H15BrN4O4S/c1-10-9-12(23(25)26)7-8-15(10)20-16(24)11(2)28-18-22-21-17(27-18)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide?
(2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 463.31 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 40919682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).