2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

C23H31N5O3S2 — CID 41213947

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1
InChIInChI=1S/C23H31N5O3S2/c1-15-11-16(2)13-27(12-15)33(30,31)20-9-5-18(6-10-20)24-21(29)14-32-23-26-25-22(17-3-4-17)28(23)19-7-8-19/h5-6,9-10,15-17,19H,3-4,7-8,11-14H2,1-2H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyONFIVYAOQZPQOW-HOTGVXAUSA-N
MW489.67 g/mol
LogP3.89
Rot. Bonds8

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 41213947) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID41213947
Molecular FormulaC23H31N5O3S2
Molecular Weight489.67 g/mol
Exact Mass489.19
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1
InChIInChI=1S/C23H31N5O3S2/c1-15-11-16(2)13-27(12-15)33(30,31)20-9-5-18(6-10-20)24-21(29)14-32-23-26-25-22(17-3-4-17)28(23)19-7-8-19/h5-6,9-10,15-17,19H,3-4,7-8,11-14H2,1-2H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyONFIVYAOQZPQOW-HOTGVXAUSA-N
XLogP3.89
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 41213948
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8971129
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7665218
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16585726
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42334419
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8649923
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 129420065
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 7664571
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 26918025

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (CID 41213947) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is ONFIVYAOQZPQOW-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-15-11-16(2)13-27(12-15)33(30,31)20-9-5-18(6-10-20)24-21(29)14-32-23-26-25-22(17-3-4-17)28(23)19-7-8-19/h5-6,9-10,15-17,19H,3-4,7-8,11-14H2,1-2H3,(H,24,29)/t15-,16-/m0/s1.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 489.67 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 41213947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).