3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid

C20H23N5O3S — CID 67420556

IUPAC3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3nccs3)ccc2=O)c1
InChIInChI=1S/C20H23N5O3S/c1-23(2)10-4-11-24(20(27)28)16-6-3-5-15(13-16)14-25-18(26)8-7-17(22-25)19-21-9-12-29-19/h3,5-9,12-13H,4,10-11,14H2,1-2H3,(H,27,28)
InChIKeyTYKHRCUMEHAQCB-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.85
Rot. Bonds8

About 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid

3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid (PubChem CID 67420556) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
PubChem CID67420556
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3nccs3)ccc2=O)c1
InChIInChI=1S/C20H23N5O3S/c1-23(2)10-4-11-24(20(27)28)16-6-3-5-15(13-16)14-25-18(26)8-7-17(22-25)19-21-9-12-29-19/h3,5-9,12-13H,4,10-11,14H2,1-2H3,(H,27,28)
InChIKeyTYKHRCUMEHAQCB-UHFFFAOYSA-N
XLogP2.85
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The IUPAC name of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid (CID 67420556) is 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid is CN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3nccs3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The InChIKey is TYKHRCUMEHAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-23(2)10-4-11-24(20(27)28)16-6-3-5-15(13-16)14-25-18(26)8-7-17(22-25)19-21-9-12-29-19/h3,5-9,12-13H,4,10-11,14H2,1-2H3,(H,27,28).
What are the key properties of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid has a molecular weight of 413.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67420556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).