bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one

C46H78N12O9S2 — CID 158964037

About bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one

bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one (PubChem CID 158964037) has the molecular formula C46H78N12O9S2 and a molecular weight of 1007.34 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one
• PubChem CID: 158964037
• Molecular Formula: C46H78N12O9S2
• Molecular Weight: 1007.34 g/mol
• Exact Mass: 1006.55
• IUPAC Name: bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one
• SMILES: C=C1N=C(C(C)C)NO1.CC(C)C1=CCC=C(O)C1=O.CC(C)c1cc(=O)[nH]o1.CC(C)c1cc(=O)[nH]s1.CC(C)c1nn[nH]n1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C
• InChI: InChI=1S/C9H12O2.C6H10N2O.C6H9NO2.C6H9NOS.C5H8N2OS.2C5H11NO.C4H8N4/c1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)6-7-5(3)9-8-6;2*1-4(2)5-3-6(8)7-9-5;1-3(2)4-5(8)7-9-6-4;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4/h4-6,10H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8);2*3-4H,1-2H3,(H,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8)
• InChIKey: JMYXJPXKGPEPJK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 308.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.34
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one?

The IUPAC name of bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one (CID 158964037) is bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one.

What is the SMILES notation for bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one?

The canonical SMILES for bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one is C=C1N=C(C(C)C)NO1.CC(C)C1=CCC=C(O)C1=O.CC(C)c1cc(=O)[nH]o1.CC(C)c1cc(=O)[nH]s1.CC(C)c1nn[nH]n1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C.

What is the InChIKey of bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one?

The InChIKey is JMYXJPXKGPEPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H10N2O.C6H9NO2.C6H9NOS.C5H8N2OS.2C5H11NO.C4H8N4/c1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)6-7-5(3)9-8-6;2*1-4(2)5-3-6(8)7-9-5;1-3(2)4-5(8)7-9-6-4;2*1-4(2)5(7)6-3;1-3(2)4-5-7-8-6-4/h4-6,10H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8);2*3-4H,1-2H3,(H,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8).

What are the key properties of bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one?

bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 1007.34 g/mol, XLogP of 7.74, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,2-dimethylpropanamide);2-hydroxy-6-propan-2-ylcyclohexa-2,5-dien-1-one;5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one;5-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 158964037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).