2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C18H20FN5OS3 — CID 3157959

IUPAC2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C18H20FN5OS3/c1-3-24-15(10-26-9-13-4-6-14(19)7-5-13)22-23-18(24)28-11-16(25)21-17-20-12(2)8-27-17/h4-8H,3,9-11H2,1-2H3,(H,20,21,25)
InChIKeyFFLRENZDCDLPJZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.37
Rot. Bonds9

About 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3157959) has the molecular formula C18H20FN5OS3 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID3157959
Molecular FormulaC18H20FN5OS3
Molecular Weight437.59 g/mol
Exact Mass437.08
IUPAC Name2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C18H20FN5OS3/c1-3-24-15(10-26-9-13-4-6-14(19)7-5-13)22-23-18(24)28-11-16(25)21-17-20-12(2)8-27-17/h4-8H,3,9-11H2,1-2H3,(H,20,21,25)
InChIKeyFFLRENZDCDLPJZ-UHFFFAOYSA-N
XLogP4.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-((5-((2-aminothiazol-4-yl)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-benzylacetamide
CID 2064352
4-({4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-thiazol-2-amine
CID 2147269
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2201624
N-{2-[4-allyl-5-({2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
CID 2304291
2-{4-Ethyl-5-[(4-methyl-thiazol-2-ylcarbamoyl)-methylsulfanyl]-4H-[1,2,4]triazol-3-yl}-N-p-tolyl-acetamide
CID 3157656
2-[[4-acetamido-5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-benzylideneamino]acetamide
CID 44429976
2-[4-Benzyl-5-(2-phenylamino-thiazol-4-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646705
2-(5-Benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 647604
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1071743
2-({5-[(benzylsulfanyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1798618

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 3157959) is 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(C)cs1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is FFLRENZDCDLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS3/c1-3-24-15(10-26-9-13-4-6-14(19)7-5-13)22-23-18(24)28-11-16(25)21-17-20-12(2)8-27-17/h4-8H,3,9-11H2,1-2H3,(H,20,21,25).
What are the key properties of 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 437.59 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3157959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).