N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide

C12H21N5O2S — CID 77059738

IUPACN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCCC(C)(NC(=O)c1snnc1C(C)(C)C)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-6-12(5,10(13)16-19)14-9(18)7-8(11(2,3)4)15-17-20-7/h19H,6H2,1-5H3,(H2,13,16)(H,14,18)
InChIKeyFYCNNKXUAJLJTR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.48
Rot. Bonds4

About N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide

N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide (PubChem CID 77059738) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
PubChem CID77059738
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCCC(C)(NC(=O)c1snnc1C(C)(C)C)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-6-12(5,10(13)16-19)14-9(18)7-8(11(2,3)4)15-17-20-7/h19H,6H2,1-5H3,(H2,13,16)(H,14,18)
InChIKeyFYCNNKXUAJLJTR-UHFFFAOYSA-N
XLogP1.48
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
CID 107866649
4-tert-butyl-N-(2-cyanobutan-2-yl)thiadiazole-5-carboxamide
CID 65205209
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
CID 107868164
4-tert-butyl-N-(3-cyanopentan-3-yl)thiadiazole-5-carboxamide
CID 65205211
4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
CID 114153095
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 65205797
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
CID 77059693
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996495
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
CID 105117394
N-(4-aminobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65204953
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide (CID 77059738) is N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide is CCC(C)(NC(=O)c1snnc1C(C)(C)C)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide?
The InChIKey is FYCNNKXUAJLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-6-12(5,10(13)16-19)14-9(18)7-8(11(2,3)4)15-17-20-7/h19H,6H2,1-5H3,(H2,13,16)(H,14,18).
What are the key properties of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide?
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide is sourced from PubChem (CID 77059738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).