2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide

C28H32N4O2S — CID 145281427

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CCC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1
InChIInChI=1S/C28H32N4O2S/c1-34-24-8-2-21(3-9-24)26-30-27(32-31-26)35-17-25(33)29-23-6-4-22(5-7-23)28-11-10-18-12-19(15-28)14-20(13-18)16-28/h2-9,18-20H,10-17H2,1H3,(H,29,33)(H,30,31,32)
InChIKeyRRWOBMVGHBVFBC-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.07
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide (PubChem CID 145281427) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide
PubChem CID145281427
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CCC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1
InChIInChI=1S/C28H32N4O2S/c1-34-24-8-2-21(3-9-24)26-30-27(32-31-26)35-17-25(33)29-23-6-4-22(5-7-23)28-11-10-18-12-19(15-28)14-20(13-18)16-28/h2-9,18-20H,10-17H2,1H3,(H,29,33)(H,30,31,32)
InChIKeyRRWOBMVGHBVFBC-UHFFFAOYSA-N
XLogP6.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
CID 4223817
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495934
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896721
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide (CID 145281427) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CCC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide?
The InChIKey is RRWOBMVGHBVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-34-24-8-2-21(3-9-24)26-30-27(32-31-26)35-17-25(33)29-23-6-4-22(5-7-23)28-11-10-18-12-19(15-28)14-20(13-18)16-28/h2-9,18-20H,10-17H2,1H3,(H,29,33)(H,30,31,32).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide has a molecular weight of 488.66 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide is sourced from PubChem (CID 145281427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).