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

C22H25ClFN5OS — CID 41214731

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClFN5OS/c1-14(16-6-5-7-17(23)12-16)25-20(30)13-31-22-27-26-21(15(2)28(3)4)29(22)19-10-8-18(24)9-11-19/h5-12,14-15H,13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1
InChIKeyDPPSBTNMFIYRHG-LSDHHAIUSA-N
MW461.99 g/mol
LogP4.65
Rot. Bonds8

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41214731) has the molecular formula C22H25ClFN5OS and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41214731
Molecular FormulaC22H25ClFN5OS
Molecular Weight461.99 g/mol
Exact Mass461.15
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClFN5OS/c1-14(16-6-5-7-17(23)12-16)25-20(30)13-31-22-27-26-21(15(2)28(3)4)29(22)19-10-8-18(24)9-11-19/h5-12,14-15H,13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1
InChIKeyDPPSBTNMFIYRHG-LSDHHAIUSA-N
XLogP4.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
(2S)-1-(3-chlorophenyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25357082
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
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
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-(2,4,6-triiodophenyl)acetamide
CID 99676063
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
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-[3-(trifluoromethyl)phenyl]acetamide
CID 2121431

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41214731) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DPPSBTNMFIYRHG-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H25ClFN5OS/c1-14(16-6-5-7-17(23)12-16)25-20(30)13-31-22-27-26-21(15(2)28(3)4)29(22)19-10-8-18(24)9-11-19/h5-12,14-15H,13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.99 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).