(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one

C12H17N3O3S — CID 776758

IUPAC(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
SMILESCCC[C@@H]1C[C@@](C)(C(=O)CNc2nncs2)OC1=O
InChIInChI=1S/C12H17N3O3S/c1-3-4-8-5-12(2,18-10(8)17)9(16)6-13-11-15-14-7-19-11/h7-8H,3-6H2,1-2H3,(H,13,15)/t8-,12+/m1/s1
InChIKeyAIMUSCHPKMQQKB-PELKAZGASA-N
MW283.35 g/mol
LogP1.64
Rot. Bonds6

About (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one

(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one (PubChem CID 776758) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
PubChem CID776758
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
SMILESCCC[C@@H]1C[C@@](C)(C(=O)CNc2nncs2)OC1=O
InChIInChI=1S/C12H17N3O3S/c1-3-4-8-5-12(2,18-10(8)17)9(16)6-13-11-15-14-7-19-11/h7-8H,3-6H2,1-2H3,(H,13,15)/t8-,12+/m1/s1
InChIKeyAIMUSCHPKMQQKB-PELKAZGASA-N
XLogP1.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The IUPAC name of (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one (CID 776758) is (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one is CCC[C@@H]1C[C@@](C)(C(=O)CNc2nncs2)OC1=O.
What is the InChIKey of (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The InChIKey is AIMUSCHPKMQQKB-PELKAZGASA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-4-8-5-12(2,18-10(8)17)9(16)6-13-11-15-14-7-19-11/h7-8H,3-6H2,1-2H3,(H,13,15)/t8-,12+/m1/s1.
What are the key properties of (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one has a molecular weight of 283.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one is sourced from PubChem (CID 776758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).