(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate

C22H17N5O2S — CID 6019220

IUPAC(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
SMILESCc1ccc(N/N=C(/Sc2nnc(-c3cccnc3)o2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N5O2S/c1-15-9-11-18(12-10-15)24-26-21(19(28)16-6-3-2-4-7-16)30-22-27-25-20(29-22)17-8-5-13-23-14-17/h2-14,24H,1H3/b26-21+
InChIKeyQPKRMWJSJODGBY-YYADALCUSA-N
MW415.48 g/mol
LogP4.84
Rot. Bonds6

About (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate

(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate (PubChem CID 6019220) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate.

Molecular Properties

Compound Name(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
PubChem CID6019220
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
SMILESCc1ccc(N/N=C(/Sc2nnc(-c3cccnc3)o2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N5O2S/c1-15-9-11-18(12-10-15)24-26-21(19(28)16-6-3-2-4-7-16)30-22-27-25-20(29-22)17-8-5-13-23-14-17/h2-14,24H,1H3/b26-21+
InChIKeyQPKRMWJSJODGBY-YYADALCUSA-N
XLogP4.84
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1Z)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6522506
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl] N-anilino-2-oxo-2-pyridin-4-ylethanimidothioate
CID 5045768
N-(4-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4899903
N-benzyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 758301
N-(4-methylphenyl)-2-[methyl-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 2504906
1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-one
CID 975383
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7165769
(2R)-N-carbamoyl-3-methyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanamide
CID 7879243
N-(2-phenylethyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7404095
N-(3,4-dichlorophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1206474
(2R)-N-(4-propan-2-ylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7879245
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334

Frequently Asked Questions

What is the IUPAC name of (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The IUPAC name of (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate (CID 6019220) is (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate.
What is the SMILES notation for (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The canonical SMILES for (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate is Cc1ccc(N/N=C(/Sc2nnc(-c3cccnc3)o2)C(=O)c2ccccc2)cc1.
What is the InChIKey of (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
The InChIKey is QPKRMWJSJODGBY-YYADALCUSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-15-9-11-18(12-10-15)24-26-21(19(28)16-6-3-2-4-7-16)30-22-27-25-20(29-22)17-8-5-13-23-14-17/h2-14,24H,1H3/b26-21+.
What are the key properties of (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate?
(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate has a molecular weight of 415.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-3-yl-1,3,4-oxadiazol-2-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate is sourced from PubChem (CID 6019220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).