[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone

C20H28N2O2S — CID 95108666

IUPAC[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)N2CCCC2)C3)CC1
InChIInChI=1S/C20H28N2O2S/c1-14-6-10-22(11-7-14)20(24)18-13-16-12-15(4-5-17(16)25-18)19(23)21-8-2-3-9-21/h13-15H,2-12H2,1H3/t15-/m1/s1
InChIKeyMRBYAGXELKGZIV-OAHLLOKOSA-N
MW360.52 g/mol
LogP3.35
Rot. Bonds2

About [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone

[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95108666) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID95108666
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)N2CCCC2)C3)CC1
InChIInChI=1S/C20H28N2O2S/c1-14-6-10-22(11-7-14)20(24)18-13-16-12-15(4-5-17(16)25-18)19(23)21-8-2-3-9-21/h13-15H,2-12H2,1H3/t15-/m1/s1
InChIKeyMRBYAGXELKGZIV-OAHLLOKOSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187799
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 71836473
ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 95109226
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
(4-cyclopentylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187893
(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 95108792
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(5R)-N-cyclohexyl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109208
(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone (CID 95108666) is [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone is CC1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(=O)N2CCCC2)C3)CC1.
What is the InChIKey of [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MRBYAGXELKGZIV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-14-6-10-22(11-7-14)20(24)18-13-16-12-15(4-5-17(16)25-18)19(23)21-8-2-3-9-21/h13-15H,2-12H2,1H3/t15-/m1/s1.
What are the key properties of [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone?
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.52 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95108666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).