2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

C20H22N6OS2 — CID 46305767

IUPAC2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)C(C)n2c(N)nnc2SCCc2ccccc2)c(C#N)c1C
InChIInChI=1S/C20H22N6OS2/c1-12-14(3)29-18(16(12)11-21)23-17(27)13(2)26-19(22)24-25-20(26)28-10-9-15-7-5-4-6-8-15/h4-8,13H,9-10H2,1-3H3,(H2,22,24)(H,23,27)
InChIKeyRAGSWLIPLHUCTO-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (PubChem CID 46305767) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
PubChem CID46305767
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)C(C)n2c(N)nnc2SCCc2ccccc2)c(C#N)c1C
InChIInChI=1S/C20H22N6OS2/c1-12-14(3)29-18(16(12)11-21)23-17(27)13(2)26-19(22)24-25-20(26)28-10-9-15-7-5-4-6-8-15/h4-8,13H,9-10H2,1-3H3,(H2,22,24)(H,23,27)
InChIKeyRAGSWLIPLHUCTO-UHFFFAOYSA-N
XLogP3.94
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 46305642
ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 46305646
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306458
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 46306813
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)propanamide
CID 19590846
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-(2-aminophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 61111501
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496468

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (CID 46305767) is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.
What is the SMILES notation for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The canonical SMILES for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is Cc1sc(NC(=O)C(C)n2c(N)nnc2SCCc2ccccc2)c(C#N)c1C.
What is the InChIKey of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The InChIKey is RAGSWLIPLHUCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c1-12-14(3)29-18(16(12)11-21)23-17(27)13(2)26-19(22)24-25-20(26)28-10-9-15-7-5-4-6-8-15/h4-8,13H,9-10H2,1-3H3,(H2,22,24)(H,23,27).
What are the key properties of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide has a molecular weight of 426.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is sourced from PubChem (CID 46305767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).