2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H27N7O4S2 — CID 3172010

IUPAC2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N7O4S2/c1-4-28-20(23-24-21(28)33-14-19(29)22-18-13-15(2)32-25-18)16-5-7-17(8-6-16)34(30,31)27-11-9-26(3)10-12-27/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,25,29)
InChIKeyBUMOAENNCQGXKE-UHFFFAOYSA-N
MW505.63 g/mol
LogP1.93
Rot. Bonds8

About 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3172010) has the molecular formula C21H27N7O4S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3172010
Molecular FormulaC21H27N7O4S2
Molecular Weight505.63 g/mol
Exact Mass505.16
IUPAC Name2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N7O4S2/c1-4-28-20(23-24-21(28)33-14-19(29)22-18-13-15(2)32-25-18)16-5-7-17(8-6-16)34(30,31)27-11-9-26(3)10-12-27/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,25,29)
InChIKeyBUMOAENNCQGXKE-UHFFFAOYSA-N
XLogP1.93
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2008989
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
N-(5-Methyl-isoxazol-3-yl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 655906
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 2686703
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2086177
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2507501
2-(5-Benzyl-4-butyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3181032
2-(4-Butyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 24792452
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 1154532

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3172010) is 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is BUMOAENNCQGXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S2/c1-4-28-20(23-24-21(28)33-14-19(29)22-18-13-15(2)32-25-18)16-5-7-17(8-6-16)34(30,31)27-11-9-26(3)10-12-27/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,25,29).
What are the key properties of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 505.63 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).