N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide

C20H23N5OS2 — CID 42468779

IUPACN-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide
SMILESCc1ccccc1CSc1nnc([C@H](C)NC(=O)CSc2ccccn2)n1C
InChIInChI=1S/C20H23N5OS2/c1-14-8-4-5-9-16(14)12-28-20-24-23-19(25(20)3)15(2)22-17(26)13-27-18-10-6-7-11-21-18/h4-11,15H,12-13H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyAIDRHUPNNMZHNJ-HNNXBMFYSA-N
MW413.57 g/mol
LogP3.78
Rot. Bonds8

About N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide

N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 42468779) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID42468779
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide
SMILESCc1ccccc1CSc1nnc([C@H](C)NC(=O)CSc2ccccn2)n1C
InChIInChI=1S/C20H23N5OS2/c1-14-8-4-5-9-16(14)12-28-20-24-23-19(25(20)3)15(2)22-17(26)13-27-18-10-6-7-11-21-18/h4-11,15H,12-13H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyAIDRHUPNNMZHNJ-HNNXBMFYSA-N
XLogP3.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-[(1R)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 42538257
N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786
N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 45233110
N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126147339
N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126349793
3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 5133381
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
CID 3256321
N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-pyridin-2-ylsulfanylacetamide
CID 91775450
N-[(1R)-1-(2-methylphenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40820149
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 100609945

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide (CID 42468779) is N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide is Cc1ccccc1CSc1nnc([C@H](C)NC(=O)CSc2ccccn2)n1C.
What is the InChIKey of N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is AIDRHUPNNMZHNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-14-8-4-5-9-16(14)12-28-20-24-23-19(25(20)3)15(2)22-17(26)13-27-18-10-6-7-11-21-18/h4-11,15H,12-13H2,1-3H3,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide?
N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 413.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 42468779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).