4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid

C17H19N3O5S — CID 120531064

IUPAC4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid
SMILESCc1nc(COc2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)no1
InChIInChI=1S/C17H19N3O5S/c1-11-18-14(20-25-11)10-24-13-4-2-3-12(9-13)15(21)19-17(16(22)23)5-7-26-8-6-17/h2-4,9H,5-8,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyXBJSJEQBBUTBRY-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.04
Rot. Bonds6

About 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid

4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid (PubChem CID 120531064) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid
PubChem CID120531064
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid
SMILESCc1nc(COc2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)no1
InChIInChI=1S/C17H19N3O5S/c1-11-18-14(20-25-11)10-24-13-4-2-3-12(9-13)15(21)19-17(16(22)23)5-7-26-8-6-17/h2-4,9H,5-8,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyXBJSJEQBBUTBRY-UHFFFAOYSA-N
XLogP2.04
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid with MolForge

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Related Compounds

methyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 52618291
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]benzamide
CID 126792448
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 97246035
1-[[3-(2-methoxyethoxy)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538657
4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 138989744
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644720
3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126775856
1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513103
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 60881291
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 38476918

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid (CID 120531064) is 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid is Cc1nc(COc2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)no1.
What is the InChIKey of 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid?
The InChIKey is XBJSJEQBBUTBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-11-18-14(20-25-11)10-24-13-4-2-3-12(9-13)15(21)19-17(16(22)23)5-7-26-8-6-17/h2-4,9H,5-8,10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid?
4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).