N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C21H22N4O3S — CID 45232644

IUPACN-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCN(Cc2ccc3nsnc3c2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3S/c26-21(16-4-6-19-20(9-16)28-13-27-19)22-10-15-2-1-7-25(12-15)11-14-3-5-17-18(8-14)24-29-23-17/h3-6,8-9,15H,1-2,7,10-13H2,(H,22,26)
InChIKeyTZPKKICBSKKIPY-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.06
Rot. Bonds5

About N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45232644) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID45232644
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCN(Cc2ccc3nsnc3c2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3S/c26-21(16-4-6-19-20(9-16)28-13-27-19)22-10-15-2-1-7-25(12-15)11-14-3-5-17-18(8-14)24-29-23-17/h3-6,8-9,15H,1-2,7,10-13H2,(H,22,26)
InChIKeyTZPKKICBSKKIPY-UHFFFAOYSA-N
XLogP3.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45222250
N-[[1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45191184
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
N-[[1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 72895304
N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 25287935
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 26393375
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
4-fluoro-N-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 25289047
N-[[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 25451717

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 45232644) is N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC1CCCN(Cc2ccc3nsnc3c2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TZPKKICBSKKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21(16-4-6-19-20(9-16)28-13-27-19)22-10-15-2-1-7-25(12-15)11-14-3-5-17-18(8-14)24-29-23-17/h3-6,8-9,15H,1-2,7,10-13H2,(H,22,26).
What are the key properties of N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).