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

C27H30F2N6O5S — CID 90245328

IUPAC7'-[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
SMILESCOCCNC(=O)C1CCC2(CC1)N(C)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C
InChIInChI=1S/C27H30F2N6O5S/c1-33-26(39)21-23(37)22(36)18(25-32-31-20(41-25)12-16-4-5-17(28)13-19(16)29)14-35(21)34(2)27(33)8-6-15(7-9-27)24(38)30-10-11-40-3/h4-5,13-15,37H,6-12H2,1-3H3,(H,30,38)
InChIKeySNGVWSJZKWBGTA-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.24
Rot. Bonds7

About 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

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 (PubChem CID 90245328) has the molecular formula C27H30F2N6O5S and a molecular weight of 588.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7'-[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
PubChem CID90245328
Molecular FormulaC27H30F2N6O5S
Molecular Weight588.64 g/mol
Exact Mass588.20
IUPAC Name7'-[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
SMILESCOCCNC(=O)C1CCC2(CC1)N(C)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C
InChIInChI=1S/C27H30F2N6O5S/c1-33-26(39)21-23(37)22(36)18(25-32-31-20(41-25)12-16-4-5-17(28)13-19(16)29)14-35(21)34(2)27(33)8-6-15(7-9-27)24(38)30-10-11-40-3/h4-5,13-15,37H,6-12H2,1-3H3,(H,30,38)
InChIKeySNGVWSJZKWBGTA-UHFFFAOYSA-N
XLogP2.24
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)C1CCC2(CC1)N(C)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C.
What is the InChIKey of 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?
The InChIKey is SNGVWSJZKWBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O5S/c1-33-26(39)21-23(37)22(36)18(25-32-31-20(41-25)12-16-4-5-17(28)13-19(16)29)14-35(21)34(2)27(33)8-6-15(7-9-27)24(38)30-10-11-40-3/h4-5,13-15,37H,6-12H2,1-3H3,(H,30,38).
What are the key properties of 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?
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 has a molecular weight of 588.64 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 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]-5'-hydroxy-N-(2-methoxyethyl)-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 90245328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).