4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide

C12H21N3O3S — CID 107866649

IUPAC4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H21N3O3S/c1-5-12(6-16,7-17)13-10(18)8-9(11(2,3)4)14-15-19-8/h16-17H,5-7H2,1-4H3,(H,13,18)
InChIKeyIMRVZFBWIDOLGY-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.70
Rot. Bonds5

About 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide

4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide (PubChem CID 107866649) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
PubChem CID107866649
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H21N3O3S/c1-5-12(6-16,7-17)13-10(18)8-9(11(2,3)4)14-15-19-8/h16-17H,5-7H2,1-4H3,(H,13,18)
InChIKeyIMRVZFBWIDOLGY-UHFFFAOYSA-N
XLogP0.70
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
CID 107868164
4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
CID 114153095
4-tert-butyl-N-(3-cyanopentan-3-yl)thiadiazole-5-carboxamide
CID 65205211
4-tert-butyl-N-(2-cyanobutan-2-yl)thiadiazole-5-carboxamide
CID 65205209
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738
4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 65205797
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875
4-tert-butyl-N-(6-hydroxyhexyl)thiadiazole-5-carboxamide
CID 106512269
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
N-[3-(aminomethyl)pentan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 63888965
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
CID 105117394

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide (CID 107866649) is 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide is CCC(CO)(CO)NC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is IMRVZFBWIDOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-5-12(6-16,7-17)13-10(18)8-9(11(2,3)4)14-15-19-8/h16-17H,5-7H2,1-4H3,(H,13,18).
What are the key properties of 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 287.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 107866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).