[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C21H28N4O2S — CID 7235054

IUPAC[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)N3CCC(C)CC3)n2)c1
InChIInChI=1S/C21H28N4O2S/c1-15-8-11-24(12-9-15)20(26)18-7-4-10-25(18)21-22-19(23-28-21)14-16-5-3-6-17(13-16)27-2/h3,5-6,13,15,18H,4,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyZJMGAPCKLSDGJG-SFHVURJKSA-N
MW400.55 g/mol
LogP3.36
Rot. Bonds5

About [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 7235054) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID7235054
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)N3CCC(C)CC3)n2)c1
InChIInChI=1S/C21H28N4O2S/c1-15-8-11-24(12-9-15)20(26)18-7-4-10-25(18)21-22-19(23-28-21)14-16-5-3-6-17(13-16)27-2/h3,5-6,13,15,18H,4,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyZJMGAPCKLSDGJG-SFHVURJKSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 42778251
(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3278017
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7327020
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7362003
(2S)-N-(2-fluorophenyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7237937
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969
N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4235962
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190
(4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone
CID 7296386
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7337544

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 7235054) is [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is COc1cccc(Cc2nsc(N3CCC[C@H]3C(=O)N3CCC(C)CC3)n2)c1.
What is the InChIKey of [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ZJMGAPCKLSDGJG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-8-11-24(12-9-15)20(26)18-7-4-10-25(18)21-22-19(23-28-21)14-16-5-3-6-17(13-16)27-2/h3,5-6,13,15,18H,4,7-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 400.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 7235054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).