3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid

C25H28N4O4S — CID 54760031

IUPAC3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1
InChIInChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31)
InChIKeyZBSVBQVGIJUXPC-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.91
Rot. Bonds10

About 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid

3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 54760031) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID54760031
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1
InChIInChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31)
InChIKeyZBSVBQVGIJUXPC-UHFFFAOYSA-N
XLogP4.91
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid (CID 54760031) is 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid is COc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1.
What is the InChIKey of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is ZBSVBQVGIJUXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31).
What are the key properties of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 54760031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).