CID 134801667

C18H22N6O2S — CID 134801667

IUPAC—
SMILESCc1ccc([S+](=O)([O-])NC2CCN(c3ccc4nnc(C)n4n3)CC2)cc1
InChIInChI=1S/C18H22N6O2S/c1-13-3-5-16(6-4-13)27(25,26)22-15-9-11-23(12-10-15)18-8-7-17-20-19-14(2)24(17)21-18/h3-8,15H,9-12H2,1-2H3,(H-,22,25,26)
InChIKeyGXKPWSNHTOKVED-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.90
Rot. Bonds4

About CID 134801667

CID 134801667 (PubChem CID 134801667) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol.

Molecular Properties

Compound NameCID 134801667
PubChem CID134801667
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])NC2CCN(c3ccc4nnc(C)n4n3)CC2)cc1
InChIInChI=1S/C18H22N6O2S/c1-13-3-5-16(6-4-13)27(25,26)22-15-9-11-23(12-10-15)18-8-7-17-20-19-14(2)24(17)21-18/h3-8,15H,9-12H2,1-2H3,(H-,22,25,26)
InChIKeyGXKPWSNHTOKVED-UHFFFAOYSA-N
XLogP1.90
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.90
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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]cyclopropanesulfonamide
CID 146074495
CID 134801555
CID 134801555
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60520649
4-chloro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134801544
1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-phenylurea
CID 134803797
6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 20880723
4-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134803479
3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308432
4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 134801995
N-(2-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29133903
N-[(1S)-1-cyclopropylethyl]-2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 95347251

Frequently Asked Questions

What is the IUPAC name of CID 134801667?
The IUPAC name of CID 134801667 (CID 134801667) is not available.
What is the SMILES notation for CID 134801667?
The canonical SMILES for CID 134801667 is Cc1ccc([S+](=O)([O-])NC2CCN(c3ccc4nnc(C)n4n3)CC2)cc1.
What is the InChIKey of CID 134801667?
The InChIKey is GXKPWSNHTOKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-13-3-5-16(6-4-13)27(25,26)22-15-9-11-23(12-10-15)18-8-7-17-20-19-14(2)24(17)21-18/h3-8,15H,9-12H2,1-2H3,(H-,22,25,26).
What are the key properties of CID 134801667?
CID 134801667 has a molecular weight of 386.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801667 is sourced from PubChem (CID 134801667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).