3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

C24H25FN6O4S — CID 90245263

IUPAC3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C12CC(C(=O)NC)C2
InChIInChI=1S/C24H25FN6O4S/c1-4-30-23(35)18-20(33)19(32)16(12-31(18)29(3)24(30)10-14(11-24)21(34)26-2)22-28-27-17(36-22)9-13-5-7-15(25)8-6-13/h5-8,12,14,33H,4,9-11H2,1-3H3,(H,26,34)
InChIKeyWHJMWQLEDFZAPG-UHFFFAOYSA-N
MW512.57 g/mol
LogP1.70
Rot. Bonds5

About 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (PubChem CID 90245263) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.

Molecular Properties

Compound Name3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
PubChem CID90245263
Molecular FormulaC24H25FN6O4S
Molecular Weight512.57 g/mol
Exact Mass512.16
IUPAC Name3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C12CC(C(=O)NC)C2
InChIInChI=1S/C24H25FN6O4S/c1-4-30-23(35)18-20(33)19(32)16(12-31(18)29(3)24(30)10-14(11-24)21(34)26-2)22-28-27-17(36-22)9-13-5-7-15(25)8-6-13/h5-8,12,14,33H,4,9-11H2,1-3H3,(H,26,34)
InChIKeyWHJMWQLEDFZAPG-UHFFFAOYSA-N
XLogP1.70
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-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 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The IUPAC name of 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (CID 90245263) is 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.
What is the SMILES notation for 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The canonical SMILES for 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C12CC(C(=O)NC)C2.
What is the InChIKey of 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The InChIKey is WHJMWQLEDFZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-4-30-23(35)18-20(33)19(32)16(12-31(18)29(3)24(30)10-14(11-24)21(34)26-2)22-28-27-17(36-22)9-13-5-7-15(25)8-6-13/h5-8,12,14,33H,4,9-11H2,1-3H3,(H,26,34).
What are the key properties of 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 90245263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).