CID 178101119

C21H18BN5O4S — CID 178101119

IUPAC—
SMILES[B]c1cccc(-c2nsc(CN3CCCC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1
InChIInChI=1S/C21H18BN5O4S/c22-12-4-1-3-11(9-12)18-24-16(32-25-18)10-26-8-2-5-13-17(26)21(31)27(20(13)30)14-6-7-15(28)23-19(14)29/h1,3-4,9,14H,2,5-8,10H2,(H,23,28,29)
InChIKeyJINSQAFMUGMYJZ-UHFFFAOYSA-N
MW447.29 g/mol
LogP0.02
Rot. Bonds4

About CID 178101119

CID 178101119 (PubChem CID 178101119) has the molecular formula C21H18BN5O4S and a molecular weight of 447.29 g/mol.

Molecular Properties

Compound NameCID 178101119
PubChem CID178101119
Molecular FormulaC21H18BN5O4S
Molecular Weight447.29 g/mol
Exact Mass447.12
IUPAC Name—
SMILES[B]c1cccc(-c2nsc(CN3CCCC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1
InChIInChI=1S/C21H18BN5O4S/c22-12-4-1-3-11(9-12)18-24-16(32-25-18)10-26-8-2-5-13-17(26)21(31)27(20(13)30)14-6-7-15(28)23-19(14)29/h1,3-4,9,14H,2,5-8,10H2,(H,23,28,29)
InChIKeyJINSQAFMUGMYJZ-UHFFFAOYSA-N
XLogP0.02
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178101119?
The IUPAC name of CID 178101119 (CID 178101119) is not available.
What is the SMILES notation for CID 178101119?
The canonical SMILES for CID 178101119 is [B]c1cccc(-c2nsc(CN3CCCC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c1.
What is the InChIKey of CID 178101119?
The InChIKey is JINSQAFMUGMYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BN5O4S/c22-12-4-1-3-11(9-12)18-24-16(32-25-18)10-26-8-2-5-13-17(26)21(31)27(20(13)30)14-6-7-15(28)23-19(14)29/h1,3-4,9,14H,2,5-8,10H2,(H,23,28,29).
What are the key properties of CID 178101119?
CID 178101119 has a molecular weight of 447.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178101119 is sourced from PubChem (CID 178101119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).