2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H17FN6O2S2 — CID 121315655

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)s2)cc1
InChIInChI=1S/C20H17FN6O2S2/c1-27-17(12-3-7-14(21)8-4-12)23-26-20(27)30-11-16(28)22-19-25-24-18(31-19)13-5-9-15(29-2)10-6-13/h3-10H,11H2,1-2H3,(H,22,25,28)
InChIKeyGDBKMRAUDMSJPX-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.88
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 121315655) has the molecular formula C20H17FN6O2S2 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID121315655
Molecular FormulaC20H17FN6O2S2
Molecular Weight456.53 g/mol
Exact Mass456.08
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)s2)cc1
InChIInChI=1S/C20H17FN6O2S2/c1-27-17(12-3-7-14(21)8-4-12)23-26-20(27)30-11-16(28)22-19-25-24-18(31-19)13-5-9-15(29-2)10-6-13/h3-10H,11H2,1-2H3,(H,22,25,28)
InChIKeyGDBKMRAUDMSJPX-UHFFFAOYSA-N
XLogP3.88
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121315785
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17019321
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(3-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177113
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121315783
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1373488
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730731
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19730740
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 121315655) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(-c2nnc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)s2)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GDBKMRAUDMSJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2S2/c1-27-17(12-3-7-14(21)8-4-12)23-26-20(27)30-11-16(28)22-19-25-24-18(31-19)13-5-9-15(29-2)10-6-13/h3-10H,11H2,1-2H3,(H,22,25,28).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 456.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 121315655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).