N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide

C22H26N4OS — CID 22049346

IUPACN-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4nsnc4c3)CC2)c1
InChIInChI=1S/C22H26N4OS/c1-15(2)22(27)23-19-5-3-4-18(13-19)17-8-10-26(11-9-17)14-16-6-7-20-21(12-16)25-28-24-20/h3-7,12-13,15,17H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyBAHBBCZPHJMIAL-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.67
Rot. Bonds5

About N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049346) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049346
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4nsnc4c3)CC2)c1
InChIInChI=1S/C22H26N4OS/c1-15(2)22(27)23-19-5-3-4-18(13-19)17-8-10-26(11-9-17)14-16-6-7-20-21(12-16)25-28-24-20/h3-7,12-13,15,17H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyBAHBBCZPHJMIAL-UHFFFAOYSA-N
XLogP4.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048629
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048888
2-methyl-N-[3-[1-[[3-(4-methylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 16756522
2-methyl-N-[3-[1-[[4-(3H-pyridazin-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 142203769
N-[3-[1-[[3-(4-tert-butylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16756523
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl] 2-(4-fluorophenyl)acetate
CID 20723004
N-[3-[1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049315
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049346) is N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc4nsnc4c3)CC2)c1.
What is the InChIKey of N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is BAHBBCZPHJMIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15(2)22(27)23-19-5-3-4-18(13-19)17-8-10-26(11-9-17)14-16-6-7-20-21(12-16)25-28-24-20/h3-7,12-13,15,17H,8-11,14H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 394.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).