(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C17H27N5O2S — CID 164642237

IUPAC(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1
InChIInChI=1S/C17H27N5O2S/c1-4-15-18-16(25-19-15)21-9-13-14(10-21)24-17(23)22(13)12-5-7-20(8-6-12)11(2)3/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyCPLGNEFMWJILHJ-KGLIPLIRSA-N
MW365.50 g/mol
LogP1.98
Rot. Bonds4

About (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 164642237) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID164642237
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Name(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1
InChIInChI=1S/C17H27N5O2S/c1-4-15-18-16(25-19-15)21-9-13-14(10-21)24-17(23)22(13)12-5-7-20(8-6-12)11(2)3/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyCPLGNEFMWJILHJ-KGLIPLIRSA-N
XLogP1.98
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

tert-butyl (1R,4R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813427
tert-butyl (1S,4S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813428
Tert-butyl 5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 18999104
tert-butyl (1S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783298
tert-butyl (1R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783542
4-[[1-[3-(2-Methoxyethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 133527298
(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 138015993
3-[1-(3-Methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 145868816

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 164642237) is (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is CPLGNEFMWJILHJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-4-15-18-16(25-19-15)21-9-13-14(10-21)24-17(23)22(13)12-5-7-20(8-6-12)11(2)3/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 365.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 164642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).