2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide

C13H11N7O2S — CID 56678766

IUPAC2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESNc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIInChI=1S/C13H11N7O2S/c14-9-3-1-7(2-4-9)11-18-19-13(23-11)17-12-15-5-8(6-16-12)10(21)20-22/h1-6,22H,14H2,(H,20,21)(H,15,16,17,19)
InChIKeyJSTLRLWXMKZGIF-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.44
Rot. Bonds4

About 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide

2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 56678766) has the molecular formula C13H11N7O2S and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID56678766
Molecular FormulaC13H11N7O2S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESNc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIInChI=1S/C13H11N7O2S/c14-9-3-1-7(2-4-9)11-18-19-13(23-11)17-12-15-5-8(6-16-12)10(21)20-22/h1-6,22H,14H2,(H,20,21)(H,15,16,17,19)
InChIKeyJSTLRLWXMKZGIF-UHFFFAOYSA-N
XLogP1.44
TPSA138.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide (CID 56678766) is 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide is Nc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is JSTLRLWXMKZGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O2S/c14-9-3-1-7(2-4-9)11-18-19-13(23-11)17-12-15-5-8(6-16-12)10(21)20-22/h1-6,22H,14H2,(H,20,21)(H,15,16,17,19).
What are the key properties of 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 56678766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).