CID 134787681

C18H21N3O4S — CID 134787681

IUPAC—
SMILESCOc1ccc(CN2CCC3(COc4ncccc4[S+](=O)([O-])N3)C2)cc1
InChIInChI=1S/C18H21N3O4S/c1-24-15-6-4-14(5-7-15)11-21-10-8-18(12-21)13-25-17-16(3-2-9-19-17)26(22,23)20-18/h2-7,9H,8,10-13H2,1H3,(H-,20,22,23)
InChIKeyPIVNBEPRQIZPLF-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.62
Rot. Bonds3

About CID 134787681

CID 134787681 (PubChem CID 134787681) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol.

Molecular Properties

Compound NameCID 134787681
PubChem CID134787681
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name—
SMILESCOc1ccc(CN2CCC3(COc4ncccc4[S+](=O)([O-])N3)C2)cc1
InChIInChI=1S/C18H21N3O4S/c1-24-15-6-4-14(5-7-15)11-21-10-8-18(12-21)13-25-17-16(3-2-9-19-17)26(22,23)20-18/h2-7,9H,8,10-13H2,1H3,(H-,20,22,23)
InChIKeyPIVNBEPRQIZPLF-UHFFFAOYSA-N
XLogP1.62
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.62
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

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CID 134788245
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CID 118738476
CID 118738476
CID 118740581
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CID 134786532
CID 134786532
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CID 134788052

Frequently Asked Questions

What is the IUPAC name of CID 134787681?
The IUPAC name of CID 134787681 (CID 134787681) is not available.
What is the SMILES notation for CID 134787681?
The canonical SMILES for CID 134787681 is COc1ccc(CN2CCC3(COc4ncccc4[S+](=O)([O-])N3)C2)cc1.
What is the InChIKey of CID 134787681?
The InChIKey is PIVNBEPRQIZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-24-15-6-4-14(5-7-15)11-21-10-8-18(12-21)13-25-17-16(3-2-9-19-17)26(22,23)20-18/h2-7,9H,8,10-13H2,1H3,(H-,20,22,23).
What are the key properties of CID 134787681?
CID 134787681 has a molecular weight of 375.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787681 is sourced from PubChem (CID 134787681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).