bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole

C26H49N9O4S — CID 157233213

IUPACbis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ncn[nH]1.CC(C)c1noc(=O)[nH]1.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1nsnc1C(C)C
InChIInChI=1S/C6H10N2S.C5H9N3.C5H8N2O2.2C5H11NO/c1-4(2)6-5(3)7-9-8-6;1-4(2)5-6-3-7-8-5;1-3(2)4-6-5(8)9-7-4;2*1-4(2)5(7)6-3/h4H,1-3H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7)
InChIKeyAUIMIKLNUQTRDR-UHFFFAOYSA-N
MW583.80 g/mol
LogP4.16
Rot. Bonds5

About bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole

bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 157233213) has the molecular formula C26H49N9O4S and a molecular weight of 583.80 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Namebis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole
PubChem CID157233213
Molecular FormulaC26H49N9O4S
Molecular Weight583.80 g/mol
Exact Mass583.36
IUPAC Namebis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ncn[nH]1.CC(C)c1noc(=O)[nH]1.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1nsnc1C(C)C
InChIInChI=1S/C6H10N2S.C5H9N3.C5H8N2O2.2C5H11NO/c1-4(2)6-5(3)7-9-8-6;1-4(2)5-6-3-7-8-5;1-3(2)4-6-5(8)9-7-4;2*1-4(2)5(7)6-3/h4H,1-3H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7)
InChIKeyAUIMIKLNUQTRDR-UHFFFAOYSA-N
XLogP4.16
TPSA184.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole with MolForge

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Related Compounds

bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-ylpyran-4-one;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157361561
bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole;1,1,1-trifluoro-2,3-dimethylbutan-2-ol
CID 159121488
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282578
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CID 113246886
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 103885361
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
N-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 137016251
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
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CID 106741649

Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole (CID 157233213) is bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1ncn[nH]1.CC(C)c1noc(=O)[nH]1.CNC(=O)C(C)C.CNC(=O)C(C)C.Cc1nsnc1C(C)C.
What is the InChIKey of bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is AUIMIKLNUQTRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S.C5H9N3.C5H8N2O2.2C5H11NO/c1-4(2)6-5(3)7-9-8-6;1-4(2)5-6-3-7-8-5;1-3(2)4-6-5(8)9-7-4;2*1-4(2)5(7)6-3/h4H,1-3H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H,6,7,8);2*4H,1-3H3,(H,6,7).
What are the key properties of bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole?
bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 583.80 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,2-dimethylpropanamide);3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 157233213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).