[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C25H30N4O4S — CID 55494120

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55494120) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
• PubChem CID: 55494120
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
• SMILES: CC(C)Cn1nc(C(=O)OC(C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc2c1=O
• InChI: InChI=1S/C25H30N4O4S/c1-16(2)15-28-23(31)20-12-8-7-11-19(20)21(27-28)24(32)33-17(3)22(30)29(25-26-13-14-34-25)18-9-5-4-6-10-18/h7-8,11-14,16-18H,4-6,9-10,15H2,1-3H3
• InChIKey: FWVTXNRVPXJNRP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55494120) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OC(C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc2c1=O.

What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The InChIKey is FWVTXNRVPXJNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-16(2)15-28-23(31)20-12-8-7-11-19(20)21(27-28)24(32)33-17(3)22(30)29(25-26-13-14-34-25)18-9-5-4-6-10-18/h7-8,11-14,16-18H,4-6,9-10,15H2,1-3H3.

What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55494120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).