[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C19H24N2O2S — CID 135120214

IUPAC[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)sc2ccccc12
InChIInChI=1S/C19H24N2O2S/c1-13-14-7-3-4-8-17(14)24-18(13)19(23)21-11-15(16(22)12-21)20-9-5-2-6-10-20/h3-4,7-8,15-16,22H,2,5-6,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyAXBHUHSPJNPOOI-HOTGVXAUSA-N
MW344.48 g/mol
LogP2.88
Rot. Bonds2

About [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 135120214) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID135120214
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)sc2ccccc12
InChIInChI=1S/C19H24N2O2S/c1-13-14-7-3-4-8-17(14)24-18(13)19(23)21-11-15(16(22)12-21)20-9-5-2-6-10-20/h3-4,7-8,15-16,22H,2,5-6,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyAXBHUHSPJNPOOI-HOTGVXAUSA-N
XLogP2.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
1-[(3S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585674
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 90651650
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628
3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one
CID 91840033
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
(1-ethylindol-3-yl)-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 110108182
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 135120214) is [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)sc2ccccc12.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is AXBHUHSPJNPOOI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-13-14-7-3-4-8-17(14)24-18(13)19(23)21-11-15(16(22)12-21)20-9-5-2-6-10-20/h3-4,7-8,15-16,22H,2,5-6,9-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 344.48 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 135120214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).