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

C25H24F2N6O5S2 — CID 123895207

IUPAC7-[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
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N2C3CC34CN(S(C)(=O)=O)CCC124
InChIInChI=1S/C25H24F2N6O5S2/c1-3-31-23(36)19-21(35)20(34)15(22-29-28-18(39-22)8-13-4-5-14(26)9-16(13)27)11-32(19)33-17-10-24(17)12-30(40(2,37)38)7-6-25(24,31)33/h4-5,9,11,17,35H,3,6-8,10,12H2,1-2H3
InChIKeyGAUJDWRVMQDHOZ-UHFFFAOYSA-N
MW590.63 g/mol
LogP1.49
Rot. Bonds5

About 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

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 (PubChem CID 123895207) has the molecular formula C25H24F2N6O5S2 and a molecular weight of 590.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID123895207
Molecular FormulaC25H24F2N6O5S2
Molecular Weight590.63 g/mol
Exact Mass590.12
IUPAC Name7-[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
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N2C3CC34CN(S(C)(=O)=O)CCC124
InChIInChI=1S/C25H24F2N6O5S2/c1-3-31-23(36)19-21(35)20(34)15(22-29-28-18(39-22)8-13-4-5-14(26)9-16(13)27)11-32(19)33-17-10-24(17)12-30(40(2,37)38)7-6-25(24,31)33/h4-5,9,11,17,35H,3,6-8,10,12H2,1-2H3
InChIKeyGAUJDWRVMQDHOZ-UHFFFAOYSA-N
XLogP1.49
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-3,5'-dihydroxy-1'-methylspiro[cyclobutane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 76901452
(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
1-acetyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-2,2-dimethylpyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130252532
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252316
3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 76902211
(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
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
(3R,4S)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-4-(1-methoxyethenyl)-1',3-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252422
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
2-tert-butyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901640
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1-(hydroxymethyl)-1',3'-dimethylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 123911122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N2C3CC34CN(S(C)(=O)=O)CCC124.
What is the InChIKey of 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?
The InChIKey is GAUJDWRVMQDHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O5S2/c1-3-31-23(36)19-21(35)20(34)15(22-29-28-18(39-22)8-13-4-5-14(26)9-16(13)27)11-32(19)33-17-10-24(17)12-30(40(2,37)38)7-6-25(24,31)33/h4-5,9,11,17,35H,3,6-8,10,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 590.63 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123895207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).