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

C25H25N5O2S — CID 121069842

IUPAC[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(-c4ccccc4)nn3C)CC2)s1
InChIInChI=1S/C25H25N5O2S/c1-29-21(16-20(28-29)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-26-27-24(33-23)19-10-6-7-11-22(19)32-2/h3-11,16,18H,12-15H2,1-2H3
InChIKeyMBOWXIYISDOSJU-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.63
Rot. Bonds5

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

[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 121069842) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID121069842
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(-c4ccccc4)nn3C)CC2)s1
InChIInChI=1S/C25H25N5O2S/c1-29-21(16-20(28-29)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-26-27-24(33-23)19-10-6-7-11-22(19)32-2/h3-11,16,18H,12-15H2,1-2H3
InChIKeyMBOWXIYISDOSJU-UHFFFAOYSA-N
XLogP4.63
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromofuran-2-yl)-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 121069876
2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
CID 121069887
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
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
2-(3-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069906
1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 121069874
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
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560415
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162591

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 121069842) is [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is COc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(-c4ccccc4)nn3C)CC2)s1.
What is the InChIKey of [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is MBOWXIYISDOSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-29-21(16-20(28-29)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-26-27-24(33-23)19-10-6-7-11-22(19)32-2/h3-11,16,18H,12-15H2,1-2H3.
What are the key properties of [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 459.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 121069842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).