CID 134801555

C19H22N6O2S — CID 134801555

IUPAC—
SMILESO=[S+]([O-])(NC1CCCN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccccc1
InChIInChI=1S/C19H22N6O2S/c26-28(27,16-6-2-1-3-7-16)23-15-5-4-12-24(13-15)18-11-10-17-20-21-19(14-8-9-14)25(17)22-18/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,(H-,23,26,27)
InChIKeyWHGGYOQSPZELDI-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.16
Rot. Bonds5

About CID 134801555

CID 134801555 (PubChem CID 134801555) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol.

Molecular Properties

Compound NameCID 134801555
PubChem CID134801555
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name—
SMILESO=[S+]([O-])(NC1CCCN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccccc1
InChIInChI=1S/C19H22N6O2S/c26-28(27,16-6-2-1-3-7-16)23-15-5-4-12-24(13-15)18-11-10-17-20-21-19(14-8-9-14)25(17)22-18/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,(H-,23,26,27)
InChIKeyWHGGYOQSPZELDI-UHFFFAOYSA-N
XLogP2.16
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-2-methylbenzamide
CID 134801628
3-cyclopropyl-6-[3-(phenoxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133308216
CID 134801667
CID 134801667
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-2-phenylacetamide
CID 134802364
2-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 134802200
2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
CID 163344367
(2R)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-propan-2-ylmorpholine
CID 97260429
3-(1-cyclopentylpiperidin-4-yl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912364
(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134803166
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methylpyrimidin-2-amine
CID 126922171
1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea
CID 134802292
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134802149

Frequently Asked Questions

What is the IUPAC name of CID 134801555?
The IUPAC name of CID 134801555 (CID 134801555) is not available.
What is the SMILES notation for CID 134801555?
The canonical SMILES for CID 134801555 is O=[S+]([O-])(NC1CCCN(c2ccc3nnc(C4CC4)n3n2)C1)c1ccccc1.
What is the InChIKey of CID 134801555?
The InChIKey is WHGGYOQSPZELDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c26-28(27,16-6-2-1-3-7-16)23-15-5-4-12-24(13-15)18-11-10-17-20-21-19(14-8-9-14)25(17)22-18/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,(H-,23,26,27).
What are the key properties of CID 134801555?
CID 134801555 has a molecular weight of 398.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801555 is sourced from PubChem (CID 134801555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).