(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H19N3O3S — CID 125144160

IUPAC(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C16H19N3O3S/c20-16(21)12-8-10-4-1-2-5-11(10)19(12)9-14-17-15(18-22-14)13-6-3-7-23-13/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,20,21)/t10-,11+,12+/m1/s1
InChIKeyYEPTVRDEYRAOFW-WOPDTQHZSA-N
MW333.41 g/mol
LogP3.02
Rot. Bonds4

About (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125144160) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125144160
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C16H19N3O3S/c20-16(21)12-8-10-4-1-2-5-11(10)19(12)9-14-17-15(18-22-14)13-6-3-7-23-13/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,20,21)/t10-,11+,12+/m1/s1
InChIKeyYEPTVRDEYRAOFW-WOPDTQHZSA-N
XLogP3.02
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 119137745
2-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370860
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356502
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132886
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
CID 110293437
5-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51924350
(2S,3aS,7aR)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138140
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107565
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143922
piperidin-2-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839823

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125144160) is (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1nc(-c2cccs2)no1.
What is the InChIKey of (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YEPTVRDEYRAOFW-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(21)12-8-10-4-1-2-5-11(10)19(12)9-14-17-15(18-22-14)13-6-3-7-23-13/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,20,21)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).