2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

C25H25N5O5S2 — CID 3998928

IUPAC2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1
InChIInChI=1S/C25H25N5O5S2/c1-18-22(10-13-35-18)24-27-28-25(30(24)20-7-3-2-4-8-20)36-17-23(31)26-19-6-5-9-21(16-19)37(32,33)29-11-14-34-15-12-29/h2-10,13,16H,11-12,14-15,17H2,1H3,(H,26,31)
InChIKeyGRGNSEIMXRYOSY-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.59
Rot. Bonds8

About 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3998928) has the molecular formula C25H25N5O5S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3998928
Molecular FormulaC25H25N5O5S2
Molecular Weight539.64 g/mol
Exact Mass539.13
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1
InChIInChI=1S/C25H25N5O5S2/c1-18-22(10-13-35-18)24-27-28-25(30(24)20-7-3-2-4-8-20)36-17-23(31)26-19-6-5-9-21(16-19)37(32,33)29-11-14-34-15-12-29/h2-10,13,16H,11-12,14-15,17H2,1H3,(H,26,31)
InChIKeyGRGNSEIMXRYOSY-UHFFFAOYSA-N
XLogP3.59
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857
N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567794
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4843181
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-(4-cyanophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567822
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16538154
N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 16530319
3-[[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 45469072
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3998928) is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is GRGNSEIMXRYOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S2/c1-18-22(10-13-35-18)24-27-28-25(30(24)20-7-3-2-4-8-20)36-17-23(31)26-19-6-5-9-21(16-19)37(32,33)29-11-14-34-15-12-29/h2-10,13,16H,11-12,14-15,17H2,1H3,(H,26,31).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 539.64 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3998928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).