N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

C22H22N2O5S — CID 42784653

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC1(C)OCC(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ncsc3c2)O1
InChIInChI=1S/C22H22N2O5S/c1-22(2)28-11-16(29-22)10-24(9-14-3-6-18-19(7-14)27-13-26-18)21(25)15-4-5-17-20(8-15)30-12-23-17/h3-8,12,16H,9-11,13H2,1-2H3
InChIKeyBPUWWGVZROKNTJ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 42784653) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID42784653
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC1(C)OCC(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ncsc3c2)O1
InChIInChI=1S/C22H22N2O5S/c1-22(2)28-11-16(29-22)10-24(9-14-3-6-18-19(7-14)27-13-26-18)21(25)15-4-5-17-20(8-15)30-12-23-17/h3-8,12,16H,9-11,13H2,1-2H3
InChIKeyBPUWWGVZROKNTJ-UHFFFAOYSA-N
XLogP3.82
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 42784651
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N-[(2-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42791830
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]quinoline-2-carboxamide
CID 42796854
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N-[(5-fluoro-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42784713
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 9467149
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437588
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 74247243
N-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 136571111
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 42784653) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide is CC1(C)OCC(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ncsc3c2)O1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BPUWWGVZROKNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-22(2)28-11-16(29-22)10-24(9-14-3-6-18-19(7-14)27-13-26-18)21(25)15-4-5-17-20(8-15)30-12-23-17/h3-8,12,16H,9-11,13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42784653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).