CID 134801234

C23H24N4O4S — CID 134801234

IUPAC—
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4ccc(C)cc4)CC3)c2)nn1
InChIInChI=1S/C23H24N4O4S/c1-17-6-8-20(9-7-17)32(29,30)27-14-12-26(13-15-27)23(28)19-5-3-4-18(16-19)21-10-11-22(31-2)25-24-21/h3-11,16H,12-15H2,1-2H3
InChIKeyBQRGQWGLFAGWEI-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.82
Rot. Bonds5

About CID 134801234

CID 134801234 (PubChem CID 134801234) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol.

Molecular Properties

Compound NameCID 134801234
PubChem CID134801234
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name—
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4ccc(C)cc4)CC3)c2)nn1
InChIInChI=1S/C23H24N4O4S/c1-17-6-8-20(9-7-17)32(29,30)27-14-12-26(13-15-27)23(28)19-5-3-4-18(16-19)21-10-11-22(31-2)25-24-21/h3-11,16H,12-15H2,1-2H3
InChIKeyBQRGQWGLFAGWEI-UHFFFAOYSA-N
XLogP2.82
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134803813
CID 134803813
[4-[4-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 134801691
(4-benzylpiperazin-1-yl)-[3-(6-methoxypyridazin-3-yl)phenyl]methanone
CID 134803605
1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidine-4-carbonitrile
CID 134803644
N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134803358
[4-(6-methoxypyridazin-3-yl)phenyl]-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 134802267
2-methoxy-N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134803210
N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]-2-methylbenzamide
CID 134801985
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134800906
2-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134800868
[4-(6-methoxypyridazin-3-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119072911
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488

Frequently Asked Questions

What is the IUPAC name of CID 134801234?
The IUPAC name of CID 134801234 (CID 134801234) is not available.
What is the SMILES notation for CID 134801234?
The canonical SMILES for CID 134801234 is COc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4ccc(C)cc4)CC3)c2)nn1.
What is the InChIKey of CID 134801234?
The InChIKey is BQRGQWGLFAGWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-17-6-8-20(9-7-17)32(29,30)27-14-12-26(13-15-27)23(28)19-5-3-4-18(16-19)21-10-11-22(31-2)25-24-21/h3-11,16H,12-15H2,1-2H3.
What are the key properties of CID 134801234?
CID 134801234 has a molecular weight of 452.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801234 is sourced from PubChem (CID 134801234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).