CID 142338391

C24H23B2N5S — CID 142338391

IUPAC—
SMILES[B]C([B])(Nc1cncc(-c2ccccc2)n1)c1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C24H23B2N5S/c25-24(26,31-22-15-27-14-20(29-22)16-7-3-1-4-8-16)17-11-12-19-21(13-17)32-23(30-19)28-18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,28,30)(H,29,31)
InChIKeyCGEYSSWHBUROCX-UHFFFAOYSA-N
MW435.17 g/mol
LogP5.06
Rot. Bonds6

About CID 142338391

CID 142338391 (PubChem CID 142338391) has the molecular formula C24H23B2N5S and a molecular weight of 435.17 g/mol.

Molecular Properties

Compound NameCID 142338391
PubChem CID142338391
Molecular FormulaC24H23B2N5S
Molecular Weight435.17 g/mol
Exact Mass435.19
IUPAC Name—
SMILES[B]C([B])(Nc1cncc(-c2ccccc2)n1)c1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C24H23B2N5S/c25-24(26,31-22-15-27-14-20(29-22)16-7-3-1-4-8-16)17-11-12-19-21(13-17)32-23(30-19)28-18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,28,30)(H,29,31)
InChIKeyCGEYSSWHBUROCX-UHFFFAOYSA-N
XLogP5.06
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.17
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
CID 142338325
N-cyclohexyl-4-methoxy-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
CID 134465552
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-cyclohexyl-6-[[5-(1,3-thiazol-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225501
N-cyclohexyl-6-[[5-(5-methoxy-3-pyridinyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225564
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
N-cyclohexyl-6-[(2-pyridin-2-yl-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325661
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
N-piperidin-4-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 164533286
N-cyclohexyl-6-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225496
6-[(6-chloropyrazin-2-yl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135156936

Frequently Asked Questions

What is the IUPAC name of CID 142338391?
The IUPAC name of CID 142338391 (CID 142338391) is not available.
What is the SMILES notation for CID 142338391?
The canonical SMILES for CID 142338391 is [B]C([B])(Nc1cncc(-c2ccccc2)n1)c1ccc2nc(NC3CCCCC3)sc2c1.
What is the InChIKey of CID 142338391?
The InChIKey is CGEYSSWHBUROCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23B2N5S/c25-24(26,31-22-15-27-14-20(29-22)16-7-3-1-4-8-16)17-11-12-19-21(13-17)32-23(30-19)28-18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,28,30)(H,29,31).
What are the key properties of CID 142338391?
CID 142338391 has a molecular weight of 435.17 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142338391 is sourced from PubChem (CID 142338391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).