CID 174135081

C22H33BNO2S — CID 174135081

IUPAC—
SMILESC[B]C(C)(C)CC(C)(C)c1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H33BNO2S/c1-20(2,3)27-17-13-18(25)24(19(17)26)16-11-9-15(10-12-16)21(4,5)14-22(6,7)23-8/h9-12,17H,13-14H2,1-8H3
InChIKeyLSHCUVSBHPVZSJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP5.47
Rot. Bonds6

About CID 174135081

CID 174135081 (PubChem CID 174135081) has the molecular formula C22H33BNO2S and a molecular weight of 386.39 g/mol.

Molecular Properties

Compound NameCID 174135081
PubChem CID174135081
Molecular FormulaC22H33BNO2S
Molecular Weight386.39 g/mol
Exact Mass386.23
IUPAC Name—
SMILESC[B]C(C)(C)CC(C)(C)c1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H33BNO2S/c1-20(2,3)27-17-13-18(25)24(19(17)26)16-11-9-15(10-12-16)21(4,5)14-22(6,7)23-8/h9-12,17H,13-14H2,1-8H3
InChIKeyLSHCUVSBHPVZSJ-UHFFFAOYSA-N
XLogP5.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174135081?
The IUPAC name of CID 174135081 (CID 174135081) is not available.
What is the SMILES notation for CID 174135081?
The canonical SMILES for CID 174135081 is C[B]C(C)(C)CC(C)(C)c1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1.
What is the InChIKey of CID 174135081?
The InChIKey is LSHCUVSBHPVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BNO2S/c1-20(2,3)27-17-13-18(25)24(19(17)26)16-11-9-15(10-12-16)21(4,5)14-22(6,7)23-8/h9-12,17H,13-14H2,1-8H3.
What are the key properties of CID 174135081?
CID 174135081 has a molecular weight of 386.39 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135081 is sourced from PubChem (CID 174135081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).