2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21FN6O2S2 — CID 3190574

IUPAC2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C18H21FN6O2S2/c1-27-8-2-7-25-16(23-24-18(25)29-11-15(20)26)9-14-10-28-17(22-14)21-13-5-3-12(19)4-6-13/h3-6,10H,2,7-9,11H2,1H3,(H2,20,26)(H,21,22)
InChIKeyOFCDIZYCKYKPJA-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.82
Rot. Bonds11

About 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3190574) has the molecular formula C18H21FN6O2S2 and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3190574
Molecular FormulaC18H21FN6O2S2
Molecular Weight436.54 g/mol
Exact Mass436.12
IUPAC Name2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C18H21FN6O2S2/c1-27-8-2-7-25-16(23-24-18(25)29-11-15(20)26)9-14-10-28-17(22-14)21-13-5-3-12(19)4-6-13/h3-6,10H,2,7-9,11H2,1H3,(H2,20,26)(H,21,22)
InChIKeyOFCDIZYCKYKPJA-UHFFFAOYSA-N
XLogP2.82
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3190574) is 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OFCDIZYCKYKPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2S2/c1-27-8-2-7-25-16(23-24-18(25)29-11-15(20)26)9-14-10-28-17(22-14)21-13-5-3-12(19)4-6-13/h3-6,10H,2,7-9,11H2,1H3,(H2,20,26)(H,21,22).
What are the key properties of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3190574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).