N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20F3N5O3S — CID 25380155

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H20F3N5O3S/c1-12(28(2)3)19-26-27-20(29(19)15-7-4-13(22)5-8-15)33-11-18(30)25-14-6-9-16-17(10-14)32-21(23,24)31-16/h4-10,12H,11H2,1-3H3,(H,25,30)/t12-/m0/s1
InChIKeyADNAPZDAZMHIDP-LBPRGKRZSA-N
MW479.48 g/mol
LogP4.08
Rot. Bonds7

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25380155) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25380155
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H20F3N5O3S/c1-12(28(2)3)19-26-27-20(29(19)15-7-4-13(22)5-8-15)33-11-18(30)25-14-6-9-16-17(10-14)32-21(23,24)31-16/h4-10,12H,11H2,1-3H3,(H,25,30)/t12-/m0/s1
InChIKeyADNAPZDAZMHIDP-LBPRGKRZSA-N
XLogP4.08
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 41295020
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4518950
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-triiodophenyl)acetamide
CID 99676063
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 40968617
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7256979
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 25471921
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25384195

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25380155) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ADNAPZDAZMHIDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-12(28(2)3)19-26-27-20(29(19)15-7-4-13(22)5-8-15)33-11-18(30)25-14-6-9-16-17(10-14)32-21(23,24)31-16/h4-10,12H,11H2,1-3H3,(H,25,30)/t12-/m0/s1.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25380155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).