N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

C23H26N4O3S — CID 26399882

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCOc1cccc(C[C@]2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)c1
InChIInChI=1S/C23H26N4O3S/c1-27(15-17-6-7-19-20(13-17)26-31-25-19)22(29)9-11-23(10-8-21(28)24-23)14-16-4-3-5-18(12-16)30-2/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)/t23-/m1/s1
InChIKeyAYONUKHIPIVRCJ-HSZRJFAPSA-N
MW438.55 g/mol
LogP3.33
Rot. Bonds8

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (PubChem CID 26399882) 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)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
PubChem CID26399882
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCOc1cccc(C[C@]2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)c1
InChIInChI=1S/C23H26N4O3S/c1-27(15-17-6-7-19-20(13-17)26-31-25-19)22(29)9-11-23(10-8-21(28)24-23)14-16-4-3-5-18(12-16)30-2/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)/t23-/m1/s1
InChIKeyAYONUKHIPIVRCJ-HSZRJFAPSA-N
XLogP3.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2738880
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
N-(2-(3-methoxyphenyl)-2-morpholinoethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49714728
N-(2-methoxy-2-(3-methoxyphenyl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73168514
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide
CID 45175184
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide
CID 45220321
(1R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 99927182
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 100692326
N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26321287
N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26321289
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42440976
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42440979

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (CID 26399882) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is COc1cccc(C[C@]2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The InChIKey is AYONUKHIPIVRCJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-27(15-17-6-7-19-20(13-17)26-31-25-19)22(29)9-11-23(10-8-21(28)24-23)14-16-4-3-5-18(12-16)30-2/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,28)/t23-/m1/s1.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide has a molecular weight of 438.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 26399882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).