CID 89257096

C21H30BN5O2S2 — CID 89257096

IUPAC—
SMILES[B]c1cc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H30BN5O2S2/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29/h4-5,14-16H,6-13H2,1-3H3
InChIKeyPZAKKWCDTCXULD-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.93
Rot. Bonds5

About CID 89257096

CID 89257096 (PubChem CID 89257096) has the molecular formula C21H30BN5O2S2 and a molecular weight of 459.45 g/mol.

Molecular Properties

Compound NameCID 89257096
PubChem CID89257096
Molecular FormulaC21H30BN5O2S2
Molecular Weight459.45 g/mol
Exact Mass459.19
IUPAC Name—
SMILES[B]c1cc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H30BN5O2S2/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29/h4-5,14-16H,6-13H2,1-3H3
InChIKeyPZAKKWCDTCXULD-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89257096?
The IUPAC name of CID 89257096 (CID 89257096) is not available.
What is the SMILES notation for CID 89257096?
The canonical SMILES for CID 89257096 is [B]c1cc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of CID 89257096?
The InChIKey is PZAKKWCDTCXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN5O2S2/c1-25(2)20-23-21(30-24-20)27-12-8-16(9-13-27)15-6-10-26(11-7-15)17-4-5-19(18(22)14-17)31(3,28)29/h4-5,14-16H,6-13H2,1-3H3.
What are the key properties of CID 89257096?
CID 89257096 has a molecular weight of 459.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89257096 is sourced from PubChem (CID 89257096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).