N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

C23H26N4O3S — CID 24793094

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)Cc3ccc4nsnc4c3)CCC2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-26(14-17-5-9-20-21(13-17)25-31-24-20)23(29)18-6-10-22(28)27(15-18)12-11-16-3-7-19(30-2)8-4-16/h3-5,7-9,13,18H,6,10-12,14-15H2,1-2H3
InChIKeyCTRIUKCFBAUNNE-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.14
Rot. Bonds7

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide (PubChem CID 24793094) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
PubChem CID24793094
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)Cc3ccc4nsnc4c3)CCC2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-26(14-17-5-9-20-21(13-17)25-31-24-20)23(29)18-6-10-22(28)27(15-18)12-11-16-3-7-19(30-2)8-4-16/h3-5,7-9,13,18H,6,10-12,14-15H2,1-2H3
InChIKeyCTRIUKCFBAUNNE-UHFFFAOYSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide (CID 24793094) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc4nsnc4c3)CCC2=O)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The InChIKey is CTRIUKCFBAUNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26(14-17-5-9-20-21(13-17)25-31-24-20)23(29)18-6-10-22(28)27(15-18)12-11-16-3-7-19(30-2)8-4-16/h3-5,7-9,13,18H,6,10-12,14-15H2,1-2H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.14, 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)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24793094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).