1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one

C18H30N2O2S — CID 23591403

IUPAC1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one
SMILESCCCCC(CS)C(=O)N1CCCC1c1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H30N2O2S/c1-5-6-8-13(12-23)17(21)20-10-7-9-14(20)16-19-11-15(22-16)18(2,3)4/h11,13-14,23H,5-10,12H2,1-4H3
InChIKeyXPGDUXNQERDQAT-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.37
Rot. Bonds6

About 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one

1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one (PubChem CID 23591403) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one.

Molecular Properties

Compound Name1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one
PubChem CID23591403
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one
SMILESCCCCC(CS)C(=O)N1CCCC1c1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H30N2O2S/c1-5-6-8-13(12-23)17(21)20-10-7-9-14(20)16-19-11-15(22-16)18(2,3)4/h11,13-14,23H,5-10,12H2,1-4H3
InChIKeyXPGDUXNQERDQAT-UHFFFAOYSA-N
XLogP4.37
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-[(2S)-2-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 87636537
N,2-dihydroxy-3-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 23591393
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
2-hydroxy-3-[(2R)-2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
CID 68964643
2-fluoro-N-hydroxy-3-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 23591386
1-[(2R)-2-[(2S)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95338714
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363
(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7415224
N-[(2R)-2-[(2S)-2-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016170
1-[(2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]ethanone
CID 118359439
N-[2-[2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
CID 75073607
2-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 60852760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one?
The IUPAC name of 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one (CID 23591403) is 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one.
What is the SMILES notation for 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one?
The canonical SMILES for 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one is CCCCC(CS)C(=O)N1CCCC1c1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one?
The InChIKey is XPGDUXNQERDQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-5-6-8-13(12-23)17(21)20-10-7-9-14(20)16-19-11-15(22-16)18(2,3)4/h11,13-14,23H,5-10,12H2,1-4H3.
What are the key properties of 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one?
1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one has a molecular weight of 338.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-(sulfanylmethyl)hexan-1-one is sourced from PubChem (CID 23591403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).