(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

C22H21FN2O2S — CID 26333823

IUPAC(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H21FN2O2S/c23-19-3-1-2-16(11-19)13-25-14-18(5-7-21(25)26)22(27)24-12-15-4-6-20-17(10-15)8-9-28-20/h1-4,6,8-11,18H,5,7,12-14H2,(H,24,27)/t18-/m1/s1
InChIKeyMGNMXJYXDPQVAL-GOSISDBHSA-N
MW396.49 g/mol
LogP4.10
Rot. Bonds5

About (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 26333823) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID26333823
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H21FN2O2S/c23-19-3-1-2-16(11-19)13-25-14-18(5-7-21(25)26)22(27)24-12-15-4-6-20-17(10-15)8-9-28-20/h1-4,6,8-11,18H,5,7,12-14H2,(H,24,27)/t18-/m1/s1
InChIKeyMGNMXJYXDPQVAL-GOSISDBHSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-fluorophenyl)methyl]-6-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 42591232
(3S)-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42193496
(3R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25371700
(3R)-N-(2-ethoxyethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42463392
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25308685
(3R)-1-[(3-fluorophenyl)methyl]-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-6-oxopiperidine-3-carboxamide
CID 25385170
1-[(3-fluorophenyl)methyl]-N-(3-indol-1-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 45194300
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 56704546
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42516631
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25492042
(5R)-1-[(3-fluorophenyl)methyl]-5-(1,2-oxazolidine-2-carbonyl)piperidin-2-one
CID 25375387
(3R)-N-[3-(2-ethylimidazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 95199974

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 26333823) is (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide is O=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1.
What is the InChIKey of (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is MGNMXJYXDPQVAL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-19-3-1-2-16(11-19)13-25-14-18(5-7-21(25)26)22(27)24-12-15-4-6-20-17(10-15)8-9-28-20/h1-4,6,8-11,18H,5,7,12-14H2,(H,24,27)/t18-/m1/s1.
What are the key properties of (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide?
(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 26333823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).