2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C25H29BrN4O2S — CID 91057072

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3nc4ccccc4s3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C25H29BrN4O2S/c1-14-17-10-15(25(17,2)3)11-19(14)28-20-12-27-30(24(32)23(20)26)13-16(31)8-9-22-29-18-6-4-5-7-21(18)33-22/h4-7,12,14-15,17,19,28H,8-11,13H2,1-3H3/t14-,15+,17-,19-/m1/s1
InChIKeyNWPFZUAFYQAMJC-LORHWOILSA-N
MW529.50 g/mol
LogP5.30
Rot. Bonds7

About 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 91057072) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID91057072
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3nc4ccccc4s3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C25H29BrN4O2S/c1-14-17-10-15(25(17,2)3)11-19(14)28-20-12-27-30(24(32)23(20)26)13-16(31)8-9-22-29-18-6-4-5-7-21(18)33-22/h4-7,12,14-15,17,19,28H,8-11,13H2,1-3H3/t14-,15+,17-,19-/m1/s1
InChIKeyNWPFZUAFYQAMJC-LORHWOILSA-N
XLogP5.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-2-[4-(2-methoxyphenyl)-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91299471
4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 90989326
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 70823331
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
CID 70830878
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 59574820
4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 89002587
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 70830937
2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 59574613
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 91057072) is 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3nc4ccccc4s3)c(=O)c1Br)C2(C)C.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is NWPFZUAFYQAMJC-LORHWOILSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-14-17-10-15(25(17,2)3)11-19(14)28-20-12-27-30(24(32)23(20)26)13-16(31)8-9-22-29-18-6-4-5-7-21(18)33-22/h4-7,12,14-15,17,19,28H,8-11,13H2,1-3H3/t14-,15+,17-,19-/m1/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 529.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 91057072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).