N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one

C55H110N23O21PS4 — CID 158717681

IUPACN-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one
SMILESCC(C)C(=O)N(C)O.CC(C)C(=O)NC#N.CC(C)C(=O)Nc1nn[nH]n1.CC(C)NC(=O)NS(C)(=O)=O.CC(C)S(=O)(=O)O.CC(C)S(C)(=O)=O.CC(C)c1cc(=O)[nH]o1.CC(C)c1nn[nH]n1.CC(C)c1no[nH]c1=O.CC(C)c1ns[nH]c1=O.CC(C)n1nn[nH]c1=O.COP(=O)(O)C(C)C
InChIInChI=1S/C6H9NO2.C5H9N5O.C5H12N2O3S.C5H8N2O2.C5H8N2OS.C5H8N2O.C5H11NO2.C4H8N4O.C4H8N4.C4H11O3P.C4H10O2S.C3H8O3S/c1-4(2)5-3-6(8)7-9-5;1-3(2)4(11)6-5-7-9-10-8-5;1-4(2)6-5(8)7-11(3,9)10;2*1-3(2)4-5(8)7-9-6-4;1-4(2)5(8)7-3-6;1-4(2)5(7)6(3)8;1-3(2)8-4(9)5-6-7-8;1-3(2)4-5-7-8-6-4;1-4(2)8(5,6)7-3;1-4(2)7(3,5)6;1-3(2)7(4,5)6/h3-4H,1-2H3,(H,7,8);3H,1-2H3,(H2,6,7,8,9,10,11);4H,1-3H3,(H2,6,7,8);2*3H,1-2H3,(H,7,8);4H,1-2H3,(H,7,8);4,8H,1-3H3;3H,1-2H3,(H,5,7,9);3H,1-2H3,(H,5,6,7,8);4H,1-3H3,(H,5,6);4H,1-3H3;3H,1-2H3,(H,4,5,6)
InChIKeyIJNFXHLLXIEQHL-UHFFFAOYSA-N
MW1588.87 g/mol
LogP4.53
Rot. Bonds15

About N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one

N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one (PubChem CID 158717681) has the molecular formula C55H110N23O21PS4 and a molecular weight of 1588.87 g/mol. Its IUPAC name is N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound NameN-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one
PubChem CID158717681
Molecular FormulaC55H110N23O21PS4
Molecular Weight1588.87 g/mol
Exact Mass1587.69
IUPAC NameN-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one
SMILESCC(C)C(=O)N(C)O.CC(C)C(=O)NC#N.CC(C)C(=O)Nc1nn[nH]n1.CC(C)NC(=O)NS(C)(=O)=O.CC(C)S(=O)(=O)O.CC(C)S(C)(=O)=O.CC(C)c1cc(=O)[nH]o1.CC(C)c1nn[nH]n1.CC(C)c1no[nH]c1=O.CC(C)c1ns[nH]c1=O.CC(C)n1nn[nH]c1=O.COP(=O)(O)C(C)C
InChIInChI=1S/C6H9NO2.C5H9N5O.C5H12N2O3S.C5H8N2O2.C5H8N2OS.C5H8N2O.C5H11NO2.C4H8N4O.C4H8N4.C4H11O3P.C4H10O2S.C3H8O3S/c1-4(2)5-3-6(8)7-9-5;1-3(2)4(11)6-5-7-9-10-8-5;1-4(2)6-5(8)7-11(3,9)10;2*1-3(2)4-5(8)7-9-6-4;1-4(2)5(8)7-3-6;1-4(2)5(7)6(3)8;1-3(2)8-4(9)5-6-7-8;1-3(2)4-5-7-8-6-4;1-4(2)8(5,6)7-3;1-4(2)7(3,5)6;1-3(2)7(4,5)6/h3-4H,1-2H3,(H,7,8);3H,1-2H3,(H2,6,7,8,9,10,11);4H,1-3H3,(H2,6,7,8);2*3H,1-2H3,(H,7,8);4H,1-2H3,(H,7,8);4,8H,1-3H3;3H,1-2H3,(H,5,7,9);3H,1-2H3,(H,5,6,7,8);4H,1-3H3,(H,5,6);4H,1-3H3;3H,1-2H3,(H,4,5,6)
InChIKeyIJNFXHLLXIEQHL-UHFFFAOYSA-N
XLogP4.53
TPSA655.97 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.87
LogP ≤ 54.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The IUPAC name of N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one (CID 158717681) is N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one.
What is the SMILES notation for N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The canonical SMILES for N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one is CC(C)C(=O)N(C)O.CC(C)C(=O)NC#N.CC(C)C(=O)Nc1nn[nH]n1.CC(C)NC(=O)NS(C)(=O)=O.CC(C)S(=O)(=O)O.CC(C)S(C)(=O)=O.CC(C)c1cc(=O)[nH]o1.CC(C)c1nn[nH]n1.CC(C)c1no[nH]c1=O.CC(C)c1ns[nH]c1=O.CC(C)n1nn[nH]c1=O.COP(=O)(O)C(C)C.
What is the InChIKey of N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one?
The InChIKey is IJNFXHLLXIEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C5H9N5O.C5H12N2O3S.C5H8N2O2.C5H8N2OS.C5H8N2O.C5H11NO2.C4H8N4O.C4H8N4.C4H11O3P.C4H10O2S.C3H8O3S/c1-4(2)5-3-6(8)7-9-5;1-3(2)4(11)6-5-7-9-10-8-5;1-4(2)6-5(8)7-11(3,9)10;2*1-3(2)4-5(8)7-9-6-4;1-4(2)5(8)7-3-6;1-4(2)5(7)6(3)8;1-3(2)8-4(9)5-6-7-8;1-3(2)4-5-7-8-6-4;1-4(2)8(5,6)7-3;1-4(2)7(3,5)6;1-3(2)7(4,5)6/h3-4H,1-2H3,(H,7,8);3H,1-2H3,(H2,6,7,8,9,10,11);4H,1-3H3,(H2,6,7,8);2*3H,1-2H3,(H,7,8);4H,1-2H3,(H,7,8);4,8H,1-3H3;3H,1-2H3,(H,5,7,9);3H,1-2H3,(H,5,6,7,8);4H,1-3H3,(H,5,6);4H,1-3H3;3H,1-2H3,(H,4,5,6).
What are the key properties of N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one?
N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one has a molecular weight of 1588.87 g/mol, XLogP of 4.53, 15 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-methylpropanamide;N-hydroxy-N,2-dimethylpropanamide;methoxy(propan-2-yl)phosphinic acid;2-methylsulfonylpropane;1-methylsulfonyl-3-propan-2-ylurea;2-methyl-N-(2H-tetrazol-5-yl)propanamide;propane-2-sulfonic acid;4-propan-2-yl-1,2,5-oxadiazol-3-one;5-propan-2-yl-1,2-oxazol-3-one;5-propan-2-yl-2H-tetrazole;4-propan-2-yl-1H-tetrazol-5-one;4-propan-2-yl-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 158717681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).