2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one

C24H21N3O4S — CID 121069887

IUPAC2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)s1
InChIInChI=1S/C24H21N3O4S/c1-30-19-8-4-3-7-17(19)23-26-25-22(32-23)15-10-12-27(13-11-15)24(29)21-14-18(28)16-6-2-5-9-20(16)31-21/h2-9,14-15H,10-13H2,1H3
InChIKeySGJQFGMBBGDUTJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.34
Rot. Bonds4

About 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one

2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one (PubChem CID 121069887) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
PubChem CID121069887
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)s1
InChIInChI=1S/C24H21N3O4S/c1-30-19-8-4-3-7-17(19)23-26-25-22(32-23)15-10-12-27(13-11-15)24(29)21-14-18(28)16-6-2-5-9-20(16)31-21/h2-9,14-15H,10-13H2,1H3
InChIKeySGJQFGMBBGDUTJ-UHFFFAOYSA-N
XLogP4.34
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.34
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-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121069896
3-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121069843
[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 121069842
2-(3-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069906
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 121069874
2-[(3R)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 93480787
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-fluorophenoxy)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069871
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]chromen-4-one
CID 110104889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one (CID 121069887) is 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one is COc1ccccc1-c1nnc(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)s1.
What is the InChIKey of 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one?
The InChIKey is SGJQFGMBBGDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-30-19-8-4-3-7-17(19)23-26-25-22(32-23)15-10-12-27(13-11-15)24(29)21-14-18(28)16-6-2-5-9-20(16)31-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one?
2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one has a molecular weight of 447.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 121069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).