methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate

C14H23N3O3S — CID 133495038

IUPACmethyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)12-15-13(21-16-12)17-7-5-9(6-8-17)10(18)11(19)20-4/h9-10,18H,5-8H2,1-4H3
InChIKeyBFBXDWDHJYBUQN-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate

methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate (PubChem CID 133495038) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate
PubChem CID133495038
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)12-15-13(21-16-12)17-7-5-9(6-8-17)10(18)11(19)20-4/h9-10,18H,5-8H2,1-4H3
InChIKeyBFBXDWDHJYBUQN-UHFFFAOYSA-N
XLogP1.59
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
CID 112627776
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133493601
2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetic acid
CID 79608252
[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133494977
5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
N-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-cyclopentylacetamide
CID 127939435
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
CID 133398933
methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate
CID 133495085
methyl (2R)-2-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238863
3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133494087
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrazol-3-amine
CID 107110369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate (CID 133495038) is methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate is COC(=O)C(O)C1CCN(c2nc(C(C)(C)C)ns2)CC1.
What is the InChIKey of methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is BFBXDWDHJYBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-14(2,3)12-15-13(21-16-12)17-7-5-9(6-8-17)10(18)11(19)20-4/h9-10,18H,5-8H2,1-4H3.
What are the key properties of methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate?
methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 313.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 133495038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).