N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

C15H13N5O3S2 — CID 133425543

IUPACN-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Sc3ncc([N+](=O)[O-])cc3C)s2)cc1
InChIInChI=1S/C15H13N5O3S2/c1-9-7-11(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-10-3-5-12(23-2)6-4-10/h3-8H,1-2H3,(H,17,18)
InChIKeyRDFSGWXFFXOETE-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.05
Rot. Bonds6

About N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133425543) has the molecular formula C15H13N5O3S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID133425543
Molecular FormulaC15H13N5O3S2
Molecular Weight375.44 g/mol
Exact Mass375.05
IUPAC NameN-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Sc3ncc([N+](=O)[O-])cc3C)s2)cc1
InChIInChI=1S/C15H13N5O3S2/c1-9-7-11(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-10-3-5-12(23-2)6-4-10/h3-8H,1-2H3,(H,17,18)
InChIKeyRDFSGWXFFXOETE-UHFFFAOYSA-N
XLogP4.05
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425530
5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 133425735
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18290214
5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4967273
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 133425544
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 11981572
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 133425543) is N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(Sc3ncc([N+](=O)[O-])cc3C)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RDFSGWXFFXOETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S2/c1-9-7-11(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-10-3-5-12(23-2)6-4-10/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 375.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133425543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).