5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide

C24H27F2N6O5S2+ — CID 144870935

IUPAC5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide
SMILESCCN(C(=O)C1=C(O)C(=O)C(c2nnc(Cc3ccc(F)cc3F)s2)=C[NH2+]1)C12CCN(S(C)(=O)=O)CC1CN2
InChIInChI=1S/C24H26F2N6O5S2/c1-3-32(24-6-7-31(39(2,36)37)12-14(24)10-28-24)23(35)19-21(34)20(33)16(11-27-19)22-30-29-18(38-22)8-13-4-5-15(25)9-17(13)26/h4-5,9,11,14,28,34H,3,6-8,10,12H2,1-2H3,(H,27,33)/p+1
InChIKeyGHLKOYLJMVDFLF-UHFFFAOYSA-O
MW581.65 g/mol
LogP0.09
Rot. Bonds7

About 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide (PubChem CID 144870935) has the molecular formula C24H27F2N6O5S2+ and a molecular weight of 581.65 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide
PubChem CID144870935
Molecular FormulaC24H27F2N6O5S2+
Molecular Weight581.65 g/mol
Exact Mass581.14
IUPAC Name5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide
SMILESCCN(C(=O)C1=C(O)C(=O)C(c2nnc(Cc3ccc(F)cc3F)s2)=C[NH2+]1)C12CCN(S(C)(=O)=O)CC1CN2
InChIInChI=1S/C24H26F2N6O5S2/c1-3-32(24-6-7-31(39(2,36)37)12-14(24)10-28-24)23(35)19-21(34)20(33)16(11-27-19)22-30-29-18(38-22)8-13-4-5-15(25)9-17(13)26/h4-5,9,11,14,28,34H,3,6-8,10,12H2,1-2H3,(H,27,33)/p+1
InChIKeyGHLKOYLJMVDFLF-UHFFFAOYSA-O
XLogP0.09
TPSA149.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide with MolForge

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Related Compounds

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide
CID 144651429
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-15-methylsulfonyl-2,9,10,15-tetrazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-3,6-dione
CID 123895207
(7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-ethyl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 153236188
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
(3R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086787
(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258915
(1R,10R)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258916
ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
CID 123702892
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-ethyl-5'-hydroxy-1',3'-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252342
(1S,5R)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-5'-hydroxy-1',3'-dimethylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252430
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde
CID 139374744
(1S,5R)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 75593338

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide?
The IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide (CID 144870935) is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide?
The canonical SMILES for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide is CCN(C(=O)C1=C(O)C(=O)C(c2nnc(Cc3ccc(F)cc3F)s2)=C[NH2+]1)C12CCN(S(C)(=O)=O)CC1CN2.
What is the InChIKey of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide?
The InChIKey is GHLKOYLJMVDFLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26F2N6O5S2/c1-3-32(24-6-7-31(39(2,36)37)12-14(24)10-28-24)23(35)19-21(34)20(33)16(11-27-19)22-30-29-18(38-22)8-13-4-5-15(25)9-17(13)26/h4-5,9,11,14,28,34H,3,6-8,10,12H2,1-2H3,(H,27,33)/p+1.
What are the key properties of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide?
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 144870935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).