[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone

C20H26N4O2S — CID 42778251

IUPAC[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(Cc2nsc(N3CCCC3C(=O)N3CCCCC3)n2)c1
InChIInChI=1S/C20H26N4O2S/c1-26-16-8-5-7-15(13-16)14-18-21-20(27-22-18)24-12-6-9-17(24)19(25)23-10-3-2-4-11-23/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3
InChIKeyZZXSNLKSFAHWPD-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.12
Rot. Bonds5

About [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone

[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 42778251) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID42778251
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(Cc2nsc(N3CCCC3C(=O)N3CCCCC3)n2)c1
InChIInChI=1S/C20H26N4O2S/c1-26-16-8-5-7-15(13-16)14-18-21-20(27-22-18)24-12-6-9-17(24)19(25)23-10-3-2-4-11-23/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3
InChIKeyZZXSNLKSFAHWPD-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 7235054
(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
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
(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
N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4235962
[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
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]-N-propan-2-ylpiperidine-3-carboxamide
CID 4285488

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 42778251) is [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone is COc1cccc(Cc2nsc(N3CCCC3C(=O)N3CCCCC3)n2)c1.
What is the InChIKey of [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ZZXSNLKSFAHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-26-16-8-5-7-15(13-16)14-18-21-20(27-22-18)24-12-6-9-17(24)19(25)23-10-3-2-4-11-23/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3.
What are the key properties of [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 386.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42778251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).