2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole

C14H11N5O4S — CID 133467885

IUPAC2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(Sc3ncc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C14H11N5O4S/c1-22-11-4-2-9(3-5-11)6-12-17-18-14(23-12)24-13-15-7-10(8-16-13)19(20)21/h2-5,7-8H,6H2,1H3
InChIKeyPLJYPBBOAXQPJY-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.52
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole

2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole (PubChem CID 133467885) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
PubChem CID133467885
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(Sc3ncc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C14H11N5O4S/c1-22-11-4-2-9(3-5-11)6-12-17-18-14(23-12)24-13-15-7-10(8-16-13)19(20)21/h2-5,7-8H,6H2,1H3
InChIKeyPLJYPBBOAXQPJY-UHFFFAOYSA-N
XLogP2.52
TPSA117.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
N,N-dimethyl-2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467910
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
CID 126395773
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole (CID 133467885) is 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole is COc1ccc(Cc2nnc(Sc3ncc([N+](=O)[O-])cn3)o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is PLJYPBBOAXQPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c1-22-11-4-2-9(3-5-11)6-12-17-18-14(23-12)24-13-15-7-10(8-16-13)19(20)21/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole?
2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 345.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(5-nitropyrimidin-2-yl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 133467885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).