3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole

C18H25FN6O5S — CID 157339875

IUPAC3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole
SMILESCOc1cc(CC(=NO)c2nonc2NC2CCC(CNS(N)(=O)=O)CC2)ccc1F
InChIInChI=1S/C18H25FN6O5S/c1-29-16-9-12(4-7-14(16)19)8-15(23-26)17-18(25-30-24-17)22-13-5-2-11(3-6-13)10-21-31(20,27)28/h4,7,9,11,13,21,26H,2-3,5-6,8,10H2,1H3,(H,22,25)(H2,20,27,28)
InChIKeyYVFYVXNWEABFAN-UHFFFAOYSA-N
MW456.50 g/mol
LogP1.40
Rot. Bonds9

About 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole

3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole (PubChem CID 157339875) has the molecular formula C18H25FN6O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole
PubChem CID157339875
Molecular FormulaC18H25FN6O5S
Molecular Weight456.50 g/mol
Exact Mass456.16
IUPAC Name3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole
SMILESCOc1cc(CC(=NO)c2nonc2NC2CCC(CNS(N)(=O)=O)CC2)ccc1F
InChIInChI=1S/C18H25FN6O5S/c1-29-16-9-12(4-7-14(16)19)8-15(23-26)17-18(25-30-24-17)22-13-5-2-11(3-6-13)10-21-31(20,27)28/h4,7,9,11,13,21,26H,2-3,5-6,8,10H2,1H3,(H,22,25)(H2,20,27,28)
InChIKeyYVFYVXNWEABFAN-UHFFFAOYSA-N
XLogP1.40
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
CID 172936222
N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 172962402
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
CID 172953954
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
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[3-[2-(sulfamoylamino)ethyl]cyclohexyl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclopentyl]amino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[2-[3-[(sulfamoylamino)methyl]cyclohexyl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[3-[(sulfamoylamino)methyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[3-[(sulfamoylamino)methyl]cyclopentyl]amino]-1,2,5-oxadiazole-3-carboximidamide;pentahydrate
CID 158005938
3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 158940201
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
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-(cyclopropylmethyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35324081
4-N-(4-fluoro-3-methoxyphenyl)cyclohexane-1,4-diamine
CID 114838536
N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-methoxybenzamide
CID 106124416

Frequently Asked Questions

What is the IUPAC name of 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole?
The IUPAC name of 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole (CID 157339875) is 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole?
The canonical SMILES for 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole is COc1cc(CC(=NO)c2nonc2NC2CCC(CNS(N)(=O)=O)CC2)ccc1F.
What is the InChIKey of 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole?
The InChIKey is YVFYVXNWEABFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O5S/c1-29-16-9-12(4-7-14(16)19)8-15(23-26)17-18(25-30-24-17)22-13-5-2-11(3-6-13)10-21-31(20,27)28/h4,7,9,11,13,21,26H,2-3,5-6,8,10H2,1H3,(H,22,25)(H2,20,27,28).
What are the key properties of 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole?
3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole has a molecular weight of 456.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole is sourced from PubChem (CID 157339875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).