N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

C18H19FN6O5S2 — CID 76631383

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
SMILESCOCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C18H19FN6O5S2/c1-29-7-2-8-32(27,28)13-5-3-12(4-6-13)16(25-30-10-15-21-11-22-24-15)17(26)23-18-20-9-14(19)31-18/h3-6,9,11H,2,7-8,10H2,1H3,(H,20,23,26)(H,21,22,24)
InChIKeyKFBCXMUHNCJMNY-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.77
Rot. Bonds11

About N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (PubChem CID 76631383) has the molecular formula C18H19FN6O5S2 and a molecular weight of 482.52 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
PubChem CID76631383
Molecular FormulaC18H19FN6O5S2
Molecular Weight482.52 g/mol
Exact Mass482.08
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
SMILESCOCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C18H19FN6O5S2/c1-29-7-2-8-32(27,28)13-5-3-12(4-6-13)16(25-30-10-15-21-11-22-24-15)17(26)23-18-20-9-14(19)31-18/h3-6,9,11H,2,7-8,10H2,1H3,(H,20,23,26)(H,21,22,24)
InChIKeyKFBCXMUHNCJMNY-UHFFFAOYSA-N
XLogP1.77
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76630256
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76630205
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
CID 76630526
N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 76630845
(2E)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(3-methoxypropoxyimino)-2-(4-sulfanylphenyl)acetamide
CID 143392836
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-(3-hydroxypropoxyimino)acetamide
CID 76631190
2-(4-cyclopropylsulfonylphenyl)-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76631258
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-(pyrimidin-2-ylmethoxyimino)acetamide
CID 76630988
N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 91002265
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2S)-2-(methoxymethoxy)propoxy]iminoacetamide
CID 91180641
N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 76630312
(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
CID 143392788

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (CID 76631383) is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ncn[nH]2)C(=O)Nc2ncc(F)s2)cc1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?
The InChIKey is KFBCXMUHNCJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O5S2/c1-29-7-2-8-32(27,28)13-5-3-12(4-6-13)16(25-30-10-15-21-11-22-24-15)17(26)23-18-20-9-14(19)31-18/h3-6,9,11H,2,7-8,10H2,1H3,(H,20,23,26)(H,21,22,24).
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide has a molecular weight of 482.52 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 76631383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).