1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

C17H18N2O3S — CID 110114223

IUPAC1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCC1(c2nccs2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18N2O3S/c1-17(16-18-6-9-23-16)4-7-19(8-5-17)15(20)12-2-3-13-14(10-12)22-11-21-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3
InChIKeyVUWILLRLBFASFJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.07
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 110114223) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
PubChem CID110114223
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCC1(c2nccs2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18N2O3S/c1-17(16-18-6-9-23-16)4-7-19(8-5-17)15(20)12-2-3-13-14(10-12)22-11-21-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3
InChIKeyVUWILLRLBFASFJ-UHFFFAOYSA-N
XLogP3.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
(5-fluoro-1-methylindol-2-yl)-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114269
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646151
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (CID 110114223) is 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is CC1(c2nccs2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is VUWILLRLBFASFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(16-18-6-9-23-16)4-7-19(8-5-17)15(20)12-2-3-13-14(10-12)22-11-21-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 330.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110114223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).