(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H19N3O3S — CID 124678314

IUPAC(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Nc1nccs1
InChIInChI=1S/C14H19N3O3S/c18-12(16-14-15-5-6-21-14)8-17-10-4-2-1-3-9(10)7-11(17)13(19)20/h5-6,9-11H,1-4,7-8H2,(H,19,20)(H,15,16,18)/t9-,10-,11-/m0/s1
InChIKeyYEANCJIUYHEGPS-DCAQKATOSA-N
MW309.39 g/mol
LogP1.80
Rot. Bonds4

About (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124678314) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124678314
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Nc1nccs1
InChIInChI=1S/C14H19N3O3S/c18-12(16-14-15-5-6-21-14)8-17-10-4-2-1-3-9(10)7-11(17)13(19)20/h5-6,9-11H,1-4,7-8H2,(H,19,20)(H,15,16,18)/t9-,10-,11-/m0/s1
InChIKeyYEANCJIUYHEGPS-DCAQKATOSA-N
XLogP1.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
(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,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
N-[(1R,5R)-9-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98111259
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 124777522
methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56541229
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531
methyl (2R)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]piperidine-2-carboxylate
CID 79833913
2-cyclohexylsulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 2434094
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
CID 97255258
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 78962803

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124678314) is (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Nc1nccs1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YEANCJIUYHEGPS-DCAQKATOSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-12(16-14-15-5-6-21-14)8-17-10-4-2-1-3-9(10)7-11(17)13(19)20/h5-6,9-11H,1-4,7-8H2,(H,19,20)(H,15,16,18)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124678314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).