N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H25N5O2S — CID 166298742

IUPACN-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NC2CCC3(CNC3)C2)cc1
InChIInChI=1S/C19H25N5O2S/c1-13-22-23-18(24(13)15-3-5-16(26-2)6-4-15)27-10-17(25)21-14-7-8-19(9-14)11-20-12-19/h3-6,14,20H,7-12H2,1-2H3,(H,21,25)
InChIKeyQNKAXTXNWOJHNJ-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.93
Rot. Bonds6

About N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 166298742) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID166298742
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NC2CCC3(CNC3)C2)cc1
InChIInChI=1S/C19H25N5O2S/c1-13-22-23-18(24(13)15-3-5-16(26-2)6-4-15)27-10-17(25)21-14-7-8-19(9-14)11-20-12-19/h3-6,14,20H,7-12H2,1-2H3,(H,21,25)
InChIKeyQNKAXTXNWOJHNJ-UHFFFAOYSA-N
XLogP1.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51165930
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 112782718
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 42989494
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106

Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 166298742) is N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(C)nnc2SCC(=O)NC2CCC3(CNC3)C2)cc1.
What is the InChIKey of N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QNKAXTXNWOJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13-22-23-18(24(13)15-3-5-16(26-2)6-4-15)27-10-17(25)21-14-7-8-19(9-14)11-20-12-19/h3-6,14,20H,7-12H2,1-2H3,(H,21,25).
What are the key properties of N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 387.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 166298742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).