(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C20H26N4OS — CID 120934146

IUPAC(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCC1SCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1c1ccccc1
InChIInChI=1S/C20H26N4OS/c1-14-19(15-6-4-3-5-7-15)24(8-9-26-14)20(25)18-12-21-11-17(18)16-10-22-23(2)13-16/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3/t14?,17-,18+,19?/m1/s1
InChIKeyOLRMAWAPWUXABT-UGAWAQNWSA-N
MW370.52 g/mol
LogP2.43
Rot. Bonds3

About (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120934146) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID120934146
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCC1SCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1c1ccccc1
InChIInChI=1S/C20H26N4OS/c1-14-19(15-6-4-3-5-7-15)24(8-9-26-14)20(25)18-12-21-11-17(18)16-10-22-23(2)13-16/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3/t14?,17-,18+,19?/m1/s1
InChIKeyOLRMAWAPWUXABT-UGAWAQNWSA-N
XLogP2.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120935558
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 124835278
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 120942989
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939752
(2,4-dimethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120934631
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
(2-ethylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120933578
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120934146) is (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is CC1SCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1c1ccccc1.
What is the InChIKey of (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is OLRMAWAPWUXABT-UGAWAQNWSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14-19(15-6-4-3-5-7-15)24(8-9-26-14)20(25)18-12-21-11-17(18)16-10-22-23(2)13-16/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3/t14?,17-,18+,19?/m1/s1.
What are the key properties of (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 370.52 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120934146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).