4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C16H12N4O4S — CID 134066941

IUPAC4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N4O4S/c21-13(18-12-3-1-11(2-4-12)15(22)23)9-25-16-20-19-14(24-16)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,21)(H,22,23)
InChIKeyHPJNFWJFGHIUTA-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.56
Rot. Bonds6

About 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 134066941) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID134066941
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N4O4S/c21-13(18-12-3-1-11(2-4-12)15(22)23)9-25-16-20-19-14(24-16)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,21)(H,22,23)
InChIKeyHPJNFWJFGHIUTA-UHFFFAOYSA-N
XLogP2.56
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-naphthalen-2-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4273230
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 5240924
4-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2413834
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3327708
N-(3-cyanophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762420
N-(2-phenylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762625
N-methyl-4-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 8581982
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 4267462
N-[4-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]pyridine-3-carboxamide
CID 162679127
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 134066941) is 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is HPJNFWJFGHIUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-13(18-12-3-1-11(2-4-12)15(22)23)9-25-16-20-19-14(24-16)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,21)(H,22,23).
What are the key properties of 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 356.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 134066941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).