N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

C17H26N4OS — CID 70764729

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
SMILESCOCCCN(Cc1ccc2nsnc2c1)C1CCN(C)CC1
InChIInChI=1S/C17H26N4OS/c1-20-9-6-15(7-10-20)21(8-3-11-22-2)13-14-4-5-16-17(12-14)19-23-18-16/h4-5,12,15H,3,6-11,13H2,1-2H3
InChIKeyQPFUVSYXPMRWCM-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.62
Rot. Bonds7

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine (PubChem CID 70764729) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
PubChem CID70764729
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
SMILESCOCCCN(Cc1ccc2nsnc2c1)C1CCN(C)CC1
InChIInChI=1S/C17H26N4OS/c1-20-9-6-15(7-10-20)21(8-3-11-22-2)13-14-4-5-16-17(12-14)19-23-18-16/h4-5,12,15H,3,6-11,13H2,1-2H3
InChIKeyQPFUVSYXPMRWCM-UHFFFAOYSA-N
XLogP2.62
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine (CID 70764729) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine is COCCCN(Cc1ccc2nsnc2c1)C1CCN(C)CC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine?
The InChIKey is QPFUVSYXPMRWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-20-9-6-15(7-10-20)21(8-3-11-22-2)13-14-4-5-16-17(12-14)19-23-18-16/h4-5,12,15H,3,6-11,13H2,1-2H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine has a molecular weight of 334.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3-methoxypropyl)-1-methylpiperidin-4-amine is sourced from PubChem (CID 70764729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).