2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide

C29H30FN7O5S — CID 76901083

About 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide

2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide (PubChem CID 76901083) has the molecular formula C29H30FN7O5S and a molecular weight of 607.67 g/mol. Its IUPAC name is 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• PubChem CID: 76901083
• Molecular Formula: C29H30FN7O5S
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.20
• IUPAC Name: 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• SMILES: CN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C12CCC(CC(=O)NCc1ccon1)CC2
• InChI: InChI=1S/C29H30FN7O5S/c1-35-28(41)24-26(40)25(39)21(27-33-32-23(43-27)14-17-3-5-19(30)6-4-17)16-37(24)36(2)29(35)10-7-18(8-11-29)13-22(38)31-15-20-9-12-42-34-20/h3-6,9,12,16,18,40H,7-8,10-11,13-15H2,1-2H3,(H,31,38)
• InChIKey: JUNOYWBGOIBESC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide?

The IUPAC name of 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide (CID 76901083) is 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide?

The canonical SMILES for 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide is CN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C12CCC(CC(=O)NCc1ccon1)CC2.

What is the InChIKey of 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide?

The InChIKey is JUNOYWBGOIBESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O5S/c1-35-28(41)24-26(40)25(39)21(27-33-32-23(43-27)14-17-3-5-19(30)6-4-17)16-37(24)36(2)29(35)10-7-18(8-11-29)13-22(38)31-15-20-9-12-42-34-20/h3-6,9,12,16,18,40H,7-8,10-11,13-15H2,1-2H3,(H,31,38).

What are the key properties of 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide?

2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide has a molecular weight of 607.67 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide is sourced from PubChem (CID 76901083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).