2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

C21H28N4OS — CID 46956542

IUPAC2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1CC(C)CN(CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)C1
InChIInChI=1S/C21H28N4OS/c1-15-8-16(2)10-24(9-15)13-21(26)25-11-18(17-6-4-3-5-7-17)19(12-25)20-14-27-23-22-20/h3-7,14-16,18-19H,8-13H2,1-2H3/t15?,16?,18-,19+/m0/s1
InChIKeyRRHAZWNVHZOWBE-YVZJPGBNSA-N
MW384.55 g/mol
LogP3.23
Rot. Bonds4

About 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 46956542) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID46956542
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1CC(C)CN(CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)C1
InChIInChI=1S/C21H28N4OS/c1-15-8-16(2)10-24(9-15)13-21(26)25-11-18(17-6-4-3-5-7-17)19(12-25)20-14-27-23-22-20/h3-7,14-16,18-19H,8-13H2,1-2H3/t15?,16?,18-,19+/m0/s1
InChIKeyRRHAZWNVHZOWBE-YVZJPGBNSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 171666947
1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 46956549
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
CID 171666944
2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 110216339
2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 124976796
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 110217330
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 46956144
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670816
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
4-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 18093895

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 46956542) is 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is CC1CC(C)CN(CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RRHAZWNVHZOWBE-YVZJPGBNSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-8-16(2)10-24(9-15)13-21(26)25-11-18(17-6-4-3-5-7-17)19(12-25)20-14-27-23-22-20/h3-7,14-16,18-19H,8-13H2,1-2H3/t15?,16?,18-,19+/m0/s1.
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 384.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46956542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).