N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25Cl2N5O2S — CID 55485633

IUPACN-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CC(C)CN(c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2Cc2ccco2)C1
InChIInChI=1S/C22H25Cl2N5O2S/c1-14-9-15(2)11-28(10-14)21-26-27-22(29(21)12-16-5-4-8-31-16)32-13-19(30)25-20-17(23)6-3-7-18(20)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,30)
InChIKeyQTMGCOUGRXNGML-UHFFFAOYSA-N
MW494.45 g/mol
LogP5.44
Rot. Bonds7

About N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55485633) has the molecular formula C22H25Cl2N5O2S and a molecular weight of 494.45 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55485633
Molecular FormulaC22H25Cl2N5O2S
Molecular Weight494.45 g/mol
Exact Mass493.11
IUPAC NameN-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CC(C)CN(c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2Cc2ccco2)C1
InChIInChI=1S/C22H25Cl2N5O2S/c1-14-9-15(2)11-28(10-14)21-26-27-22(29(21)12-16-5-4-8-31-16)32-13-19(30)25-20-17(23)6-3-7-18(20)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,30)
InChIKeyQTMGCOUGRXNGML-UHFFFAOYSA-N
XLogP5.44
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688455
(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562857
(3S,5S)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562858
2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 46518966
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55486461
3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753610
N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43038402
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688562
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
N'-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 46688700

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55485633) is N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CC(C)CN(c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2Cc2ccco2)C1.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QTMGCOUGRXNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S/c1-14-9-15(2)11-28(10-14)21-26-27-22(29(21)12-16-5-4-8-31-16)32-13-19(30)25-20-17(23)6-3-7-18(20)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,30).
What are the key properties of N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 494.45 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55485633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).