bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one

C25H48N10O4S — CID 161428322

IUPACbis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one
SMILESC=C1N=C(C(C)C)NO1.CC(C)c1nn[nH]n1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C6H10N2O.C5H8N2OS.2C5H11NO.C4H8N4/c1-4(2)6-7-5(3)9-8-6;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/h4H,3H2,1-2H3,(H,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8)
InChIKeyVXRCAAVSGNMMTB-UHFFFAOYSA-N
MW584.79 g/mol
LogP3.10
Rot. Bonds5

About bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one

bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one (PubChem CID 161428322) has the molecular formula C25H48N10O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Namebis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one
PubChem CID161428322
Molecular FormulaC25H48N10O4S
Molecular Weight584.79 g/mol
Exact Mass584.36
IUPAC Namebis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one
SMILESC=C1N=C(C(C)C)NO1.CC(C)c1nn[nH]n1.CC(C)c1ns[nH]c1=O.CNC(=O)C(C)C.CNC(=O)C(C)C
InChIInChI=1S/C6H10N2O.C5H8N2OS.2C5H11NO.C4H8N4/c1-4(2)6-7-5(3)9-8-6;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/h4H,3H2,1-2H3,(H,7,8);3H,1-2H3,(H,7,8);2*4H,1-3H3,(H,6,7);3H,1-2H3,(H,5,6,7,8)
InChIKeyVXRCAAVSGNMMTB-UHFFFAOYSA-N
XLogP3.10
TPSA192.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The IUPAC name of bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one (CID 161428322) is bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one.
What is the SMILES notation for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The canonical SMILES for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one is C=C1N=C(C(C)C)NO1.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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The InChIKey is VXRCAAVSGNMMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C5H8N2OS.2C5H11NO.C4H8N4/c1-4(2)6-7-5(3)9-8-6;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/h4H,3H2,1-2H3,(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);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one?
bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one has a molecular weight of 584.79 g/mol, XLogP of 3.10, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,2-dimethylpropanamide);5-methylidene-3-propan-2-yl-2H-1,2,4-oxadiazole;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 161428322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).