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

C17H20N4O4S — CID 7405057

IUPAC(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-17-20-19-16(25-17)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyRLDOADBNBHOQSA-NSHDSACASA-N
MW376.44 g/mol
LogP4.14
Rot. Bonds6

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

(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 7405057) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID7405057
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-17-20-19-16(25-17)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyRLDOADBNBHOQSA-NSHDSACASA-N
XLogP4.14
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.14
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)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40608920
(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7241906
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 74605508
2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 30702320
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 3458981
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 8723313
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487644
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 7404958
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
1-(4-chlorophenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 42988116
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
(2S)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 7405057) is (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is C[C@H](Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is RLDOADBNBHOQSA-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-17-20-19-16(25-17)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 376.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7405057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).