CID 134803813

C20H20N4O4S2 — CID 134803813

IUPAC—
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4cccs4)CC3)c2)nn1
InChIInChI=1S/C20H20N4O4S2/c1-28-18-8-7-17(21-22-18)15-4-2-5-16(14-15)20(25)23-9-11-24(12-10-23)30(26,27)19-6-3-13-29-19/h2-8,13-14H,9-12H2,1H3
InChIKeyDISAKCZFNKRSIW-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.58
Rot. Bonds5

About CID 134803813

CID 134803813 (PubChem CID 134803813) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol.

Molecular Properties

Compound NameCID 134803813
PubChem CID134803813
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name—
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4cccs4)CC3)c2)nn1
InChIInChI=1S/C20H20N4O4S2/c1-28-18-8-7-17(21-22-18)15-4-2-5-16(14-15)20(25)23-9-11-24(12-10-23)30(26,27)19-6-3-13-29-19/h2-8,13-14H,9-12H2,1H3
InChIKeyDISAKCZFNKRSIW-UHFFFAOYSA-N
XLogP2.58
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

CID 134801234
CID 134801234
(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
[4-[4-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 134801691
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
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
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
[4-(6-methoxypyridazin-3-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119072911
[3-[6-(4-fluorophenoxy)pyridazin-3-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 46387102

Frequently Asked Questions

What is the IUPAC name of CID 134803813?
The IUPAC name of CID 134803813 (CID 134803813) is not available.
What is the SMILES notation for CID 134803813?
The canonical SMILES for CID 134803813 is COc1ccc(-c2cccc(C(=O)N3CCN([S+](=O)([O-])c4cccs4)CC3)c2)nn1.
What is the InChIKey of CID 134803813?
The InChIKey is DISAKCZFNKRSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-28-18-8-7-17(21-22-18)15-4-2-5-16(14-15)20(25)23-9-11-24(12-10-23)30(26,27)19-6-3-13-29-19/h2-8,13-14H,9-12H2,1H3.
What are the key properties of CID 134803813?
CID 134803813 has a molecular weight of 444.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803813 is sourced from PubChem (CID 134803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).