[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone

C22H22N2O3S — CID 72844811

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccc3ncsc3c2)C1
InChIInChI=1S/C22H22N2O3S/c1-22(11-15-3-6-18-19(9-15)27-14-26-18)7-2-8-24(12-22)21(25)16-4-5-17-20(10-16)28-13-23-17/h3-6,9-10,13H,2,7-8,11-12,14H2,1H3
InChIKeyGRVDVLMTUSYRRV-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.51
Rot. Bonds3

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone (PubChem CID 72844811) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone
PubChem CID72844811
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccc3ncsc3c2)C1
InChIInChI=1S/C22H22N2O3S/c1-22(11-15-3-6-18-19(9-15)27-14-26-18)7-2-8-24(12-22)21(25)16-4-5-17-20(10-16)28-13-23-17/h3-6,9-10,13H,2,7-8,11-12,14H2,1H3
InChIKeyGRVDVLMTUSYRRV-UHFFFAOYSA-N
XLogP4.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone (CID 72844811) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccc3ncsc3c2)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The InChIKey is GRVDVLMTUSYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-22(11-15-3-6-18-19(9-15)27-14-26-18)7-2-8-24(12-22)21(25)16-4-5-17-20(10-16)28-13-23-17/h3-6,9-10,13H,2,7-8,11-12,14H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 72844811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).