N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

C26H31N5O5S2 — CID 4119851

IUPACN-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H31N5O5S2/c1-19(32)27-15-14-25-28-29-26(31(25)22-8-4-5-9-24(22)36-2)37-18-23(33)20-10-12-21(13-11-20)38(34,35)30-16-6-3-7-17-30/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H,27,32)
InChIKeyVOXXMUXSVATEDK-UHFFFAOYSA-N
MW557.70 g/mol
LogP3.10
Rot. Bonds11

About N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4119851) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID4119851
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC NameN-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H31N5O5S2/c1-19(32)27-15-14-25-28-29-26(31(25)22-8-4-5-9-24(22)36-2)37-18-23(33)20-10-12-21(13-11-20)38(34,35)30-16-6-3-7-17-30/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H,27,32)
InChIKeyVOXXMUXSVATEDK-UHFFFAOYSA-N
XLogP3.10
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4663078
N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4116969
N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4052073
N-[2-[4-(3,4-dimethylphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4244263
N-[3-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
N-[2-[4-(4-ethoxyphenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4583672
N-[2-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4572152
N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4564631
N-[3-[4-(4-bromophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4056360
N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046629
N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3272886
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4146769

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4119851) is N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccccc1-n1c(CCNC(C)=O)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is VOXXMUXSVATEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-19(32)27-15-14-25-28-29-26(31(25)22-8-4-5-9-24(22)36-2)37-18-23(33)20-10-12-21(13-11-20)38(34,35)30-16-6-3-7-17-30/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H,27,32).
What are the key properties of N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 557.70 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4119851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).