2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

C20H26N4O3S — CID 110216339

IUPAC2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CN(C(=O)CN3CCCC(O)C3)C[C@H]2c2csnn2)c1
InChIInChI=1S/C20H26N4O3S/c1-27-16-6-2-4-14(8-16)17-10-24(11-18(17)19-13-28-22-21-19)20(26)12-23-7-3-5-15(25)9-23/h2,4,6,8,13,15,17-18,25H,3,5,7,9-12H2,1H3/t15?,17-,18+/m0/s1
InChIKeyDNJBTACKXNHDBB-XSRYCBBQSA-N
MW402.52 g/mol
LogP1.71
Rot. Bonds5

About 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110216339) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID110216339
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CN(C(=O)CN3CCCC(O)C3)C[C@H]2c2csnn2)c1
InChIInChI=1S/C20H26N4O3S/c1-27-16-6-2-4-14(8-16)17-10-24(11-18(17)19-13-28-22-21-19)20(26)12-23-7-3-5-15(25)9-23/h2,4,6,8,13,15,17-18,25H,3,5,7,9-12H2,1H3/t15?,17-,18+/m0/s1
InChIKeyDNJBTACKXNHDBB-XSRYCBBQSA-N
XLogP1.71
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
2-[(3R)-3-hydroxypiperidin-1-yl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
CID 97195950
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
CID 97195949
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
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)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95810071
2-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-1-piperidin-1-ylethanone
CID 95819602
1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 100736817
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
1-[3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110255376
ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
CID 171666944

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 110216339) is 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is COc1cccc([C@@H]2CN(C(=O)CN3CCCC(O)C3)C[C@H]2c2csnn2)c1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is DNJBTACKXNHDBB-XSRYCBBQSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-27-16-6-2-4-14(8-16)17-10-24(11-18(17)19-13-28-22-21-19)20(26)12-23-7-3-5-15(25)9-23/h2,4,6,8,13,15,17-18,25H,3,5,7,9-12H2,1H3/t15?,17-,18+/m0/s1.
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 402.52 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110216339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).