CID 134810005

C22H20N4O5S — CID 134810005

IUPAC—
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc2c(c1)N([S+](=O)([O-])c1cccnc1)CCC2
InChIInChI=1S/C22H20N4O5S/c27-22(25-11-15-5-6-20-21(9-15)31-14-30-20)16-10-19-18(24-12-16)4-2-8-26(19)32(28,29)17-3-1-7-23-13-17/h1,3,5-7,9-10,12-13H,2,4,8,11,14H2,(H-,25,27,28,29)
InChIKeyKZXOWJLOESKFAZ-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.49
Rot. Bonds5

About CID 134810005

CID 134810005 (PubChem CID 134810005) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol.

Molecular Properties

Compound NameCID 134810005
PubChem CID134810005
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name—
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc2c(c1)N([S+](=O)([O-])c1cccnc1)CCC2
InChIInChI=1S/C22H20N4O5S/c27-22(25-11-15-5-6-20-21(9-15)31-14-30-20)16-10-19-18(24-12-16)4-2-8-26(19)32(28,29)17-3-1-7-23-13-17/h1,3,5-7,9-10,12-13H,2,4,8,11,14H2,(H-,25,27,28,29)
InChIKeyKZXOWJLOESKFAZ-UHFFFAOYSA-N
XLogP2.49
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.49
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

3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254466
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237

Frequently Asked Questions

What is the IUPAC name of CID 134810005?
The IUPAC name of CID 134810005 (CID 134810005) is not available.
What is the SMILES notation for CID 134810005?
The canonical SMILES for CID 134810005 is O=C(NCc1ccc2c(c1)OCO2)c1cnc2c(c1)N([S+](=O)([O-])c1cccnc1)CCC2.
What is the InChIKey of CID 134810005?
The InChIKey is KZXOWJLOESKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c27-22(25-11-15-5-6-20-21(9-15)31-14-30-20)16-10-19-18(24-12-16)4-2-8-26(19)32(28,29)17-3-1-7-23-13-17/h1,3,5-7,9-10,12-13H,2,4,8,11,14H2,(H-,25,27,28,29).
What are the key properties of CID 134810005?
CID 134810005 has a molecular weight of 452.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810005 is sourced from PubChem (CID 134810005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).