2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C28H30N4O4S — CID 170416950

IUPAC2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(N2CCC(c3sc4nnc(-c5ccccc5O)cc4c3C3CC3)CC2)no1
InChIInChI=1S/C28H30N4O4S/c1-15(2)24(28(34)35)22-14-23(31-36-22)32-11-9-17(10-12-32)26-25(16-7-8-16)19-13-20(29-30-27(19)37-26)18-5-3-4-6-21(18)33/h3-6,13-17,24,33H,7-12H2,1-2H3,(H,34,35)
InChIKeyRPKLCOMTESQFQF-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.14
Rot. Bonds7

About 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 170416950) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID170416950
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(N2CCC(c3sc4nnc(-c5ccccc5O)cc4c3C3CC3)CC2)no1
InChIInChI=1S/C28H30N4O4S/c1-15(2)24(28(34)35)22-14-23(31-36-22)32-11-9-17(10-12-32)26-25(16-7-8-16)19-13-20(29-30-27(19)37-26)18-5-3-4-6-21(18)33/h3-6,13-17,24,33H,7-12H2,1-2H3,(H,34,35)
InChIKeyRPKLCOMTESQFQF-UHFFFAOYSA-N
XLogP6.14
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 170416950) is 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(N2CCC(c3sc4nnc(-c5ccccc5O)cc4c3C3CC3)CC2)no1.
What is the InChIKey of 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is RPKLCOMTESQFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-15(2)24(28(34)35)22-14-23(31-36-22)32-11-9-17(10-12-32)26-25(16-7-8-16)19-13-20(29-30-27(19)37-26)18-5-3-4-6-21(18)33/h3-6,13-17,24,33H,7-12H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 518.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170416950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).