2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone

C25H25N3O2S — CID 161155664

IUPAC2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3cscn3)cc2)c2cccnn12
InChIInChI=1S/C25H25N3O2S/c29-24-6-2-1-4-19(24)14-25(30)23-13-20(22-5-3-11-27-28(22)23)12-17-7-9-18(10-8-17)21-15-31-16-26-21/h3,5,7-11,13,15-16,19,24,29H,1-2,4,6,12,14H2/t19-,24+/m1/s1
InChIKeyUPGJKZPNMJGZJS-DVECYGJZSA-N
MW431.56 g/mol
LogP5.17
Rot. Bonds6

About 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone

2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone (PubChem CID 161155664) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
PubChem CID161155664
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3cscn3)cc2)c2cccnn12
InChIInChI=1S/C25H25N3O2S/c29-24-6-2-1-4-19(24)14-25(30)23-13-20(22-5-3-11-27-28(22)23)12-17-7-9-18(10-8-17)21-15-31-16-26-21/h3,5,7-11,13,15-16,19,24,29H,1-2,4,6,12,14H2/t19-,24+/m1/s1
InChIKeyUPGJKZPNMJGZJS-DVECYGJZSA-N
XLogP5.17
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone?
The IUPAC name of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone (CID 161155664) is 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone.
What is the SMILES notation for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone?
The canonical SMILES for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone is O=C(C[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3cscn3)cc2)c2cccnn12.
What is the InChIKey of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone?
The InChIKey is UPGJKZPNMJGZJS-DVECYGJZSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24-6-2-1-4-19(24)14-25(30)23-13-20(22-5-3-11-27-28(22)23)12-17-7-9-18(10-8-17)21-15-31-16-26-21/h3,5,7-11,13,15-16,19,24,29H,1-2,4,6,12,14H2/t19-,24+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone?
2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone has a molecular weight of 431.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone is sourced from PubChem (CID 161155664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).