1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride

C21H29ClN4O2S — CID 171666947

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc([C@@H]2CN(CC(=O)N3CC(C)OC(C)C3)C[C@H]2c2csnn2)cc1.Cl
InChIInChI=1S/C21H28N4O2S.ClH/c1-14-4-6-17(7-5-14)18-10-24(11-19(18)20-13-28-23-22-20)12-21(26)25-8-15(2)27-16(3)9-25;/h4-7,13,15-16,18-19H,8-12H2,1-3H3;1H/t15?,16?,18-,19+;/m0./s1
InChIKeyPNWMNIZOBYPMOH-MWYVESPPSA-N
MW437.01 g/mol
LogP3.09
Rot. Bonds4

About 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride

1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 171666947) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID171666947
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCc1ccc([C@@H]2CN(CC(=O)N3CC(C)OC(C)C3)C[C@H]2c2csnn2)cc1.Cl
InChIInChI=1S/C21H28N4O2S.ClH/c1-14-4-6-17(7-5-14)18-10-24(11-19(18)20-13-28-23-22-20)12-21(26)25-8-15(2)27-16(3)9-25;/h4-7,13,15-16,18-19H,8-12H2,1-3H3;1H/t15?,16?,18-,19+;/m0./s1
InChIKeyPNWMNIZOBYPMOH-MWYVESPPSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
CID 171666944
2-(3,5-dimethylpiperidin-1-yl)-1-[(3R,4S)-3-phenyl-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 46956542
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 46956549
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 110217331
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-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 124976796
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
2-[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 156603923
1-(2,6-dimethylmorpholin-4-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282275
(5R)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7242654
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(4-methylphenyl)phenoxy]ethanone
CID 42964480

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 171666947) is 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride is Cc1ccc([C@@H]2CN(CC(=O)N3CC(C)OC(C)C3)C[C@H]2c2csnn2)cc1.Cl.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is PNWMNIZOBYPMOH-MWYVESPPSA-N. The full InChI is InChI=1S/C21H28N4O2S.ClH/c1-14-4-6-17(7-5-14)18-10-24(11-19(18)20-13-28-23-22-20)12-21(26)25-8-15(2)27-16(3)9-25;/h4-7,13,15-16,18-19H,8-12H2,1-3H3;1H/t15?,16?,18-,19+;/m0./s1.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride?
1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 171666947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).