1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C20H21N3O2S2 — CID 121069874

IUPAC1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)Cc3cccs3)CC2)s1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-7-3-2-6-16(17)20-22-21-19(27-20)14-8-10-23(11-9-14)18(24)13-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyKUYFERNELGVNRA-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 121069874) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID121069874
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)Cc3cccs3)CC2)s1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-7-3-2-6-16(17)20-22-21-19(27-20)14-8-10-23(11-9-14)18(24)13-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyKUYFERNELGVNRA-UHFFFAOYSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069906
2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121069896
2-(4-fluorophenoxy)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069871
(5-bromofuran-2-yl)-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 121069876
3-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121069843
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 121069891
2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
CID 121069887
[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 121069842
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72931119
2-(2-methoxyphenyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-1,3,4-thiadiazole
CID 121069941
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
1-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 133447400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 121069874) is 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is COc1ccccc1-c1nnc(C2CCN(C(=O)Cc3cccs3)CC2)s1.
What is the InChIKey of 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is KUYFERNELGVNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-17-7-3-2-6-16(17)20-22-21-19(27-20)14-8-10-23(11-9-14)18(24)13-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 399.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 121069874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).