1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C23H29N3O4S — CID 119103132

IUPAC1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)18-8-10-20(11-9-18)30-16-23(27)25-14-12-19(13-15-25)26-22-7-5-4-6-21(22)24(3)31(26,28)29/h4-11,17,19H,12-16H2,1-3H3
InChIKeySNPYECTYOBLCAI-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 119103132) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID119103132
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)18-8-10-20(11-9-18)30-16-23(27)25-14-12-19(13-15-25)26-22-7-5-4-6-21(22)24(3)31(26,28)29/h4-11,17,19H,12-16H2,1-3H3
InChIKeySNPYECTYOBLCAI-UHFFFAOYSA-N
XLogP3.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

ethyl 4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxylate
CID 119103137
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 1310661
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 146137650
3-[1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159768
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 119103132) is 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1.
What is the InChIKey of 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is SNPYECTYOBLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17(2)18-8-10-20(11-9-18)30-16-23(27)25-14-12-19(13-15-25)26-22-7-5-4-6-21(22)24(3)31(26,28)29/h4-11,17,19H,12-16H2,1-3H3.
What are the key properties of 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 443.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 119103132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).