N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H20N4O4S — CID 9343682

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-3-13(2)14-7-9-16(10-8-14)21-18(25)12-29-20-23-22-19(28-20)15-5-4-6-17(11-15)24(26)27/h4-11,13H,3,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyGCQCYWDLJFHROL-ZDUSSCGKSA-N
MW412.47 g/mol
LogP4.89
Rot. Bonds8

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9343682) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9343682
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-3-13(2)14-7-9-16(10-8-14)21-18(25)12-29-20-23-22-19(28-20)15-5-4-6-17(11-15)24(26)27/h4-11,13H,3,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyGCQCYWDLJFHROL-ZDUSSCGKSA-N
XLogP4.89
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.89
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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4538146
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3134094
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 73350895
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9345360
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9343682) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GCQCYWDLJFHROL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-13(2)14-7-9-16(10-8-14)21-18(25)12-29-20-23-22-19(28-20)15-5-4-6-17(11-15)24(26)27/h4-11,13H,3,12H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9343682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).