methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H23N3O3S — CID 55513102

IUPACmethyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C20H23N3O3S/c1-26-20(25)17-10-13-6-2-3-8-16(13)23(17)18(24)11-14-12-27-19(22-14)15-7-4-5-9-21-15/h4-5,7,9,12-13,16-17H,2-3,6,8,10-11H2,1H3
InChIKeySFPFZXRKESSNHV-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.08
Rot. Bonds4

About methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55513102) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55513102
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C20H23N3O3S/c1-26-20(25)17-10-13-6-2-3-8-16(13)23(17)18(24)11-14-12-27-19(22-14)15-7-4-5-9-21-15/h4-5,7,9,12-13,16-17H,2-3,6,8,10-11H2,1H3
InChIKeySFPFZXRKESSNHV-UHFFFAOYSA-N
XLogP3.08
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-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 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 (2R)-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 71861442
methyl (2S)-1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 95239854
N-cyclooctyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17449429
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 94643466
1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576502
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 122141584
N-propan-2-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 27648148
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136952
1-cyclohexyl-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784317
11-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 127253659

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of 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) is methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2ccccn2)n1.
What is the InChIKey of methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is SFPFZXRKESSNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-26-20(25)17-10-13-6-2-3-8-16(13)23(17)18(24)11-14-12-27-19(22-14)15-7-4-5-9-21-15/h4-5,7,9,12-13,16-17H,2-3,6,8,10-11H2,1H3.
What are the key properties of methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55513102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).