3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole

C41H74N10O6S2 — CID 159998253

IUPAC3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole
SMILESC.C.C.C.CC(C)c1cocc(O)c1=O.CC(C)c1nn[nH]n1.CC(C)c1noc(=O)[nH]1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)sn1.Cc1nsnc1C(C)C
InChIInChI=1S/C8H10O3.C7H11NO.C7H11NS.C6H10N2S.C5H8N2O2.C4H8N4.4CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-4-6(3)8-9-7;1-4(2)6-5(3)7-9-8-6;1-3(2)4-6-5(8)9-7-4;1-3(2)4-5-7-8-6-4;;;;/h3-5,9H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3H,1-2H3,(H,6,7,8);3H,1-2H3,(H,5,6,7,8);4*1H4
InChIKeyOHVBKYFFYUIIHQ-UHFFFAOYSA-N
MW867.24 g/mol
LogP11.47
Rot. Bonds6

About 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole

3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole (PubChem CID 159998253) has the molecular formula C41H74N10O6S2 and a molecular weight of 867.24 g/mol. Its IUPAC name is 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole.

Molecular Properties

Compound Name3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole
PubChem CID159998253
Molecular FormulaC41H74N10O6S2
Molecular Weight867.24 g/mol
Exact Mass866.52
IUPAC Name3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole
SMILESC.C.C.C.CC(C)c1cocc(O)c1=O.CC(C)c1nn[nH]n1.CC(C)c1noc(=O)[nH]1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)sn1.Cc1nsnc1C(C)C
InChIInChI=1S/C8H10O3.C7H11NO.C7H11NS.C6H10N2S.C5H8N2O2.C4H8N4.4CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-4-6(3)8-9-7;1-4(2)6-5(3)7-9-8-6;1-3(2)4-6-5(8)9-7-4;1-3(2)4-5-7-8-6-4;;;;/h3-5,9H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3H,1-2H3,(H,6,7,8);3H,1-2H3,(H,5,6,7,8);4*1H4
InChIKeyOHVBKYFFYUIIHQ-UHFFFAOYSA-N
XLogP11.47
TPSA228.49 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.24
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole with MolForge

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Launch Full Analysis

Related Compounds

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
bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-ylfuran-3-ol;5-propan-2-yl-2H-tetrazole;3-propan-2-yl-1,2-thiazol-4-ol;5-propan-2-ylthiophen-3-ol
CID 159395251
bis(N,2-dimethylpropanamide);3-hydroxy-5-propan-2-ylpyran-4-one;methane;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one;5-propan-2-yl-1H-1,2,4-triazole
CID 159399939
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
3-methyl-5-propan-2-yl-1,2-thiazole
CID 20605583
2-methyl-4-propan-2-yl-1,3-oxazole;3-methyl-5-propan-2-yl-1,2-thiazole
CID 177223563
4-methyl-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]thiadiazole-5-carboxamide
CID 90537705
2-chloro-5-propan-2-ylthiophene;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;1-propan-2-ylpyrrole;5-propan-2-yl-2H-tetrazole
CID 160794119
3-methyl-5-propan-2-ylpyran-4-one
CID 59608700
(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethanol
CID 86316026
5-(methoxymethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 66156376
(3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)butanenitrile;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-ylmethyl)propanamide;(2S)-3-cyano-2-methyl-N-(2H-tetrazol-5-yl)propanamide;(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)butanenitrile;(3S)-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)butanenitrile;(3S)-3-(5-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)butanenitrile;(3S)-3-(4-hydroxy-2,5-dioxopyrrol-3-yl)butanenitrile;(3S)-3-(5-hydroxy-4-oxopyran-3-yl)butanenitrile;(3R)-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-oxazol-5-yl)butanenitrile;(3R)-3-(4-oxo-1,2,5-thiadiazol-3-yl)butanenitrile;(3R)-3-(3-oxo-1,2-thiazol-5-yl)butanenitrile;(3R)-3-(2H-tetrazol-5-yl)butanenitrile;(3R)-3-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 160567554

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole?
The IUPAC name of 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole (CID 159998253) is 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole.
What is the SMILES notation for 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole?
The canonical SMILES for 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole is C.C.C.C.CC(C)c1cocc(O)c1=O.CC(C)c1nn[nH]n1.CC(C)c1noc(=O)[nH]1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)sn1.Cc1nsnc1C(C)C.
What is the InChIKey of 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole?
The InChIKey is OHVBKYFFYUIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C7H11NO.C7H11NS.C6H10N2S.C5H8N2O2.C4H8N4.4CH4/c1-5(2)6-3-11-4-7(9)8(6)10;2*1-5(2)7-4-6(3)8-9-7;1-4(2)6-5(3)7-9-8-6;1-3(2)4-6-5(8)9-7-4;1-3(2)4-5-7-8-6-4;;;;/h3-5,9H,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3H,1-2H3,(H,6,7,8);3H,1-2H3,(H,5,6,7,8);4*1H4.
What are the key properties of 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole?
3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole has a molecular weight of 867.24 g/mol, XLogP of 11.47, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-propan-2-ylpyran-4-one;methane;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2,5-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-4H-1,2,4-oxadiazol-5-one;5-propan-2-yl-2H-tetrazole is sourced from PubChem (CID 159998253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).