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

C21H30N2O5S2 — CID 55512852

IUPACmethyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C21H30N2O5S2/c1-28-21(25)18-13-15-7-3-4-8-17(15)23(18)19(24)14-16-9-10-20(29-16)30(26,27)22-11-5-2-6-12-22/h9-10,15,17-18H,2-8,11-14H2,1H3
InChIKeyLNZJTIINJYLJCK-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.80
Rot. Bonds5

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

methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55512852) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55512852
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Namemethyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C21H30N2O5S2/c1-28-21(25)18-13-15-7-3-4-8-17(15)23(18)19(24)14-16-9-10-20(29-16)30(26,27)22-11-5-2-6-12-22/h9-10,15,17-18H,2-8,11-14H2,1H3
InChIKeyLNZJTIINJYLJCK-UHFFFAOYSA-N
XLogP2.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-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

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 60604851
N-(4-methoxyphenyl)-1-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 55966735
N-cyclohexyl-N-cyclopropyl-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47024589
N-methoxy-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47097885
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55512852) is methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is LNZJTIINJYLJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-28-21(25)18-13-15-7-3-4-8-17(15)23(18)19(24)14-16-9-10-20(29-16)30(26,27)22-11-5-2-6-12-22/h9-10,15,17-18H,2-8,11-14H2,1H3.
What are the key properties of methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55512852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).