7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione

C21H21F2N5O3S — CID 155442133

IUPAC7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
SMILESCOCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(C)c2C(=O)N1C
InChIInChI=1S/C21H21F2N5O3S/c1-12-18-21(30)26(2)28(6-7-31-3)11-27(18)10-15(19(12)29)20-25-24-17(32-20)8-13-4-5-14(22)9-16(13)23/h4-5,9-10H,6-8,11H2,1-3H3
InChIKeyYLMMURKIXKOQDN-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.45
Rot. Bonds6

About 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione

7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione (PubChem CID 155442133) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione.

Molecular Properties

Compound Name7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
PubChem CID155442133
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
SMILESCOCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(C)c2C(=O)N1C
InChIInChI=1S/C21H21F2N5O3S/c1-12-18-21(30)26(2)28(6-7-31-3)11-27(18)10-15(19(12)29)20-25-24-17(32-20)8-13-4-5-14(22)9-16(13)23/h4-5,9-10H,6-8,11H2,1-3H3
InChIKeyYLMMURKIXKOQDN-UHFFFAOYSA-N
XLogP2.45
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione with MolForge

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Related Compounds

(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
(4S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086774
(3S,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-(methoxymethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255869
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N-(2-methoxyethyl)-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 90245328
(4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086776
(4R)-2-[(2R)-butan-2-yl]-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086833
(3S,6S)-4-cyclopropyl-12-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10-hydroxy-6-methyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255484
(3S,4R,6S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130255376
(3S,5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130314657
(5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255357
(3S,5R,7R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;hydrochloride
CID 162318827

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione?
The IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione (CID 155442133) is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione.
What is the SMILES notation for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione?
The canonical SMILES for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione is COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(C)c2C(=O)N1C.
What is the InChIKey of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione?
The InChIKey is YLMMURKIXKOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-12-18-21(30)26(2)28(6-7-31-3)11-27(18)10-15(19(12)29)20-25-24-17(32-20)8-13-4-5-14(22)9-16(13)23/h4-5,9-10H,6-8,11H2,1-3H3.
What are the key properties of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione?
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione has a molecular weight of 461.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione is sourced from PubChem (CID 155442133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).