2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H25N5O4S2 — CID 17349621

IUPAC2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(N)=O)nnc1C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N5O4S2/c1-27-11-10-23-17(20-21-18(23)28-13-16(19)24)14-6-5-9-22(12-14)29(25,26)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H2,19,24)
InChIKeyNAAISXZSPYGQBG-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.07
Rot. Bonds9

About 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17349621) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17349621
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(N)=O)nnc1C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N5O4S2/c1-27-11-10-23-17(20-21-18(23)28-13-16(19)24)14-6-5-9-22(12-14)29(25,26)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H2,19,24)
InChIKeyNAAISXZSPYGQBG-UHFFFAOYSA-N
XLogP1.07
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 27520979
2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935472
2-[[5-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935476
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
3-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]sulfonylpyridine
CID 70716561
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
[(3R,4S)-4-amino-1-(benzenesulfonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 66784987

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17349621) is 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(N)=O)nnc1C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NAAISXZSPYGQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-27-11-10-23-17(20-21-18(23)28-13-16(19)24)14-6-5-9-22(12-14)29(25,26)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H2,19,24).
What are the key properties of 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17349621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).