3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole

C14H18FN5O5S — CID 172936222

IUPAC3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
SMILESCc1cc(C/C(=N\O)c2nonc2OC(C)CNS(N)(=O)=O)ccc1F
InChIInChI=1S/C14H18FN5O5S/c1-8-5-10(3-4-11(8)15)6-12(18-21)13-14(20-25-19-13)24-9(2)7-17-26(16,22)23/h3-5,9,17,21H,6-7H2,1-2H3,(H2,16,22,23)/b18-12+
InChIKeyMQMNOUBLGMVSGZ-LDADJPATSA-N
MW387.39 g/mol
LogP0.50
Rot. Bonds8

About 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole

3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole (PubChem CID 172936222) has the molecular formula C14H18FN5O5S and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
PubChem CID172936222
Molecular FormulaC14H18FN5O5S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
SMILESCc1cc(C/C(=N\O)c2nonc2OC(C)CNS(N)(=O)=O)ccc1F
InChIInChI=1S/C14H18FN5O5S/c1-8-5-10(3-4-11(8)15)6-12(18-21)13-14(20-25-19-13)24-9(2)7-17-26(16,22)23/h3-5,9,17,21H,6-7H2,1-2H3,(H2,16,22,23)/b18-12+
InChIKeyMQMNOUBLGMVSGZ-LDADJPATSA-N
XLogP0.50
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 172948082
(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 172953952
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
CID 172953954
N-[1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-ylmethyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluoro-3-methylphenyl)ethylidene]hydroxylamine
CID 161418971
N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
CID 159713186
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
CID 158352743
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923354
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 157119295
3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
CID 172950668
N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 172962402
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172938933

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole?
The IUPAC name of 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole (CID 172936222) is 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole is Cc1cc(C/C(=N\O)c2nonc2OC(C)CNS(N)(=O)=O)ccc1F.
What is the InChIKey of 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole?
The InChIKey is MQMNOUBLGMVSGZ-LDADJPATSA-N. The full InChI is InChI=1S/C14H18FN5O5S/c1-8-5-10(3-4-11(8)15)6-12(18-21)13-14(20-25-19-13)24-9(2)7-17-26(16,22)23/h3-5,9,17,21H,6-7H2,1-2H3,(H2,16,22,23)/b18-12+.
What are the key properties of 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole?
3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole has a molecular weight of 387.39 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole is sourced from PubChem (CID 172936222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).