(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one

C18H27N3O2S — CID 96513209

IUPAC(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cccs2)C[C@@H]1N(C)C
InChIInChI=1S/C18H27N3O2S/c1-12-10-21(11-14(12)19(2)3)18(23)13-7-8-16(22)20(4)17(13)15-6-5-9-24-15/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t12-,13-,14+,17+/m1/s1
InChIKeyCFGMDUQDLUJURI-WVZRYYJFSA-N
MW349.50 g/mol
LogP2.07
Rot. Bonds3

About (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one

(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one (PubChem CID 96513209) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
PubChem CID96513209
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cccs2)C[C@@H]1N(C)C
InChIInChI=1S/C18H27N3O2S/c1-12-10-21(11-14(12)19(2)3)18(23)13-7-8-16(22)20(4)17(13)15-6-5-9-24-15/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t12-,13-,14+,17+/m1/s1
InChIKeyCFGMDUQDLUJURI-WVZRYYJFSA-N
XLogP2.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one?
The IUPAC name of (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one (CID 96513209) is (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one is C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cccs2)C[C@@H]1N(C)C.
What is the InChIKey of (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one?
The InChIKey is CFGMDUQDLUJURI-WVZRYYJFSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-10-21(11-14(12)19(2)3)18(23)13-7-8-16(22)20(4)17(13)15-6-5-9-24-15/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t12-,13-,14+,17+/m1/s1.
What are the key properties of (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one?
(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one has a molecular weight of 349.50 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one is sourced from PubChem (CID 96513209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).