N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

C23H25FN4O3S — CID 45175184

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCOc1cc(CC2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)ccc1F
InChIInChI=1S/C23H25FN4O3S/c1-28(14-16-4-6-18-19(11-16)27-32-26-18)22(30)8-10-23(9-7-21(29)25-23)13-15-3-5-17(24)20(12-15)31-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)
InChIKeyAFIJHYQYPJAWRA-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.47
Rot. Bonds8

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (PubChem CID 45175184) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
PubChem CID45175184
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCOc1cc(CC2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)ccc1F
InChIInChI=1S/C23H25FN4O3S/c1-28(14-16-4-6-18-19(11-16)27-32-26-18)22(30)8-10-23(9-7-21(29)25-23)13-15-3-5-17(24)20(12-15)31-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)
InChIKeyAFIJHYQYPJAWRA-UHFFFAOYSA-N
XLogP3.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide
CID 45176825
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-[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-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42168653
N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42168654
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-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (CID 45175184) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is COc1cc(CC2(CCC(=O)N(C)Cc3ccc4nsnc4c3)CCC(=O)N2)ccc1F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The InChIKey is AFIJHYQYPJAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-28(14-16-4-6-18-19(11-16)27-32-26-18)22(30)8-10-23(9-7-21(29)25-23)13-15-3-5-17(24)20(12-15)31-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide has a molecular weight of 456.54 g/mol, XLogP of 3.47, 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-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 45175184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).