CID 134797080

C22H20N4O3S — CID 134797080

IUPAC—
SMILESC[S+](=O)([O-])c1ccc(-c2nnc3ccc(C(=O)NCCc4ccccc4)cn23)cc1
InChIInChI=1S/C22H20N4O3S/c1-30(28,29)19-10-7-17(8-11-19)21-25-24-20-12-9-18(15-26(20)21)22(27)23-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H-,23,27,28,29)
InChIKeyAVMQCIAEJFXMHR-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.99
Rot. Bonds6

About CID 134797080

CID 134797080 (PubChem CID 134797080) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol.

Molecular Properties

Compound NameCID 134797080
PubChem CID134797080
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name—
SMILESC[S+](=O)([O-])c1ccc(-c2nnc3ccc(C(=O)NCCc4ccccc4)cn23)cc1
InChIInChI=1S/C22H20N4O3S/c1-30(28,29)19-10-7-17(8-11-19)21-25-24-20-12-9-18(15-26(20)21)22(27)23-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H-,23,27,28,29)
InChIKeyAVMQCIAEJFXMHR-UHFFFAOYSA-N
XLogP2.99
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 134792786
CID 134792786
N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50784758
3-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134799949
N-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134799823
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702
N-(2-methoxyethyl)-3-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 137291262
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134800528
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 157012736
3-chloro-11-oxo-N-(2-phenylethyl)pyrido[2,1-b]quinazoline-8-carboxamide
CID 3625637
3-(4-acetylpiperazin-1-yl)-N-(2-phenylethyl)indolizine-6-carboxamide
CID 97447966
4-(methylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 51218673

Frequently Asked Questions

What is the IUPAC name of CID 134797080?
The IUPAC name of CID 134797080 (CID 134797080) is not available.
What is the SMILES notation for CID 134797080?
The canonical SMILES for CID 134797080 is C[S+](=O)([O-])c1ccc(-c2nnc3ccc(C(=O)NCCc4ccccc4)cn23)cc1.
What is the InChIKey of CID 134797080?
The InChIKey is AVMQCIAEJFXMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-30(28,29)19-10-7-17(8-11-19)21-25-24-20-12-9-18(15-26(20)21)22(27)23-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H-,23,27,28,29).
What are the key properties of CID 134797080?
CID 134797080 has a molecular weight of 420.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797080 is sourced from PubChem (CID 134797080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).