5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide

C13H20N2O3S — CID 111597382

IUPAC5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC2(O)CCSC2)no1
InChIInChI=1S/C13H20N2O3S/c1-12(2,3)10-6-9(15-18-10)11(16)14-7-13(17)4-5-19-8-13/h6,17H,4-5,7-8H2,1-3H3,(H,14,16)
InChIKeyJDXQTVIOZRNRBU-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.57
Rot. Bonds3

About 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 111597382) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID111597382
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC2(O)CCSC2)no1
InChIInChI=1S/C13H20N2O3S/c1-12(2,3)10-6-9(15-18-10)11(16)14-7-13(17)4-5-19-8-13/h6,17H,4-5,7-8H2,1-3H3,(H,14,16)
InChIKeyJDXQTVIOZRNRBU-UHFFFAOYSA-N
XLogP1.57
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 111486579
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
N-[(3-hydroxythiolan-3-yl)methyl]thiadiazole-5-carboxamide
CID 166208940
2-(furan-3-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 111596989
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
CID 111596832
5-tert-butyl-N-[[(1S,2R)-2-methoxycyclopentyl]methyl]-1,2-oxazole-3-carboxamide
CID 97257057
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
3,6-dichloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 71981848
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
N-[(4-hydroxythian-4-yl)methyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 111484714
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide (CID 111597382) is 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NCC2(O)CCSC2)no1.
What is the InChIKey of 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is JDXQTVIOZRNRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12(2,3)10-6-9(15-18-10)11(16)14-7-13(17)4-5-19-8-13/h6,17H,4-5,7-8H2,1-3H3,(H,14,16).
What are the key properties of 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 111597382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).