methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H28N2O4S — CID 98760739

IUPACmethyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(CC(=O)OC(C)C)n1
InChIInChI=1S/C19H28N2O4S/c1-12(2)25-18(22)9-17-20-14(11-26-17)10-21-15-7-5-4-6-13(15)8-16(21)19(23)24-3/h11-13,15-16H,4-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyXUPGOTOJGGVQEP-BPUTZDHNSA-N
MW380.51 g/mol
LogP2.94
Rot. Bonds6

About methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 98760739) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID98760739
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(CC(=O)OC(C)C)n1
InChIInChI=1S/C19H28N2O4S/c1-12(2)25-18(22)9-17-20-14(11-26-17)10-21-15-7-5-4-6-13(15)8-16(21)19(23)24-3/h11-13,15-16H,4-10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyXUPGOTOJGGVQEP-BPUTZDHNSA-N
XLogP2.94
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838827
methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124823134
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124815127
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793345
butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69195993
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513102
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55512939
methyl (2S,3aR,7aS)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94446641

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 98760739) is methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(CC(=O)OC(C)C)n1.
What is the InChIKey of methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is XUPGOTOJGGVQEP-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-12(2)25-18(22)9-17-20-14(11-26-17)10-21-15-7-5-4-6-13(15)8-16(21)19(23)24-3/h11-13,15-16H,4-10H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 98760739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).