N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide

C18H22N6O5S2 — CID 30864402

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)no1
InChIInChI=1S/C18H22N6O5S2/c1-12-10-14(21-29-12)19-15(25)11-23-18(26)24(16-4-3-9-30-16)17(20-23)13-5-7-22(8-6-13)31(2,27)28/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,21,25)
InChIKeyZYUUDEDVYAPLQQ-UHFFFAOYSA-N
MW466.55 g/mol
LogP1.17
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide (PubChem CID 30864402) has the molecular formula C18H22N6O5S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide
PubChem CID30864402
Molecular FormulaC18H22N6O5S2
Molecular Weight466.55 g/mol
Exact Mass466.11
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)no1
InChIInChI=1S/C18H22N6O5S2/c1-12-10-14(21-29-12)19-15(25)11-23-18(26)24(16-4-3-9-30-16)17(20-23)13-5-7-22(8-6-13)31(2,27)28/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,21,25)
InChIKeyZYUUDEDVYAPLQQ-UHFFFAOYSA-N
XLogP1.17
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide (CID 30864402) is N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide is Cc1cc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide?
The InChIKey is ZYUUDEDVYAPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S2/c1-12-10-14(21-29-12)19-15(25)11-23-18(26)24(16-4-3-9-30-16)17(20-23)13-5-7-22(8-6-13)31(2,27)28/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,21,25).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide has a molecular weight of 466.55 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-4-thiophen-2-yl-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 30864402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).