N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide

C19H19FN4O4S — CID 90867288

IUPACN-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H19FN4O4S/c20-15-9-21-19(29-15)23-18(26)16(24-28-14-7-8-27-10-14)11-3-5-13(6-4-11)22-17(25)12-1-2-12/h3-6,9,12,14H,1-2,7-8,10H2,(H,22,25)(H,21,23,26)/t14-/m1/s1
InChIKeyBORUKISZHLECLC-CQSZACIVSA-N
MW418.45 g/mol
LogP2.78
Rot. Bonds7

About N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide

N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide (PubChem CID 90867288) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
PubChem CID90867288
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC NameN-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H19FN4O4S/c20-15-9-21-19(29-15)23-18(26)16(24-28-14-7-8-27-10-14)11-3-5-13(6-4-11)22-17(25)12-1-2-12/h3-6,9,12,14H,1-2,7-8,10H2,(H,22,25)(H,21,23,26)/t14-/m1/s1
InChIKeyBORUKISZHLECLC-CQSZACIVSA-N
XLogP2.78
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392777
(2Z)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(1-hydroxy-4-methoxybutyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 24998342
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
CID 143392607
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91239224
2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91409632
N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium
CID 143392303
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91215577
tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 91268223

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide (CID 90867288) is N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide is O=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is BORUKISZHLECLC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c20-15-9-21-19(29-15)23-18(26)16(24-28-14-7-8-27-10-14)11-3-5-13(6-4-11)22-17(25)12-1-2-12/h3-6,9,12,14H,1-2,7-8,10H2,(H,22,25)(H,21,23,26)/t14-/m1/s1.
What are the key properties of N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide?
N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 90867288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).