CID 165402539

C17H25BN2O2S — CID 165402539

IUPAC—
SMILESCC.CC.[B]c1ccc(-c2nc(C(C)(C)NC(=O)O)cs2)cc1
InChIInChI=1S/C13H13BN2O2S.2C2H6/c1-13(2,16-12(17)18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;2*1-2/h3-7,16H,1-2H3,(H,17,18);2*1-2H3
InChIKeyXEOPTQGEGARKJS-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.16
Rot. Bonds3

About CID 165402539

CID 165402539 (PubChem CID 165402539) has the molecular formula C17H25BN2O2S and a molecular weight of 332.28 g/mol.

Molecular Properties

Compound NameCID 165402539
PubChem CID165402539
Molecular FormulaC17H25BN2O2S
Molecular Weight332.28 g/mol
Exact Mass332.17
IUPAC Name—
SMILESCC.CC.[B]c1ccc(-c2nc(C(C)(C)NC(=O)O)cs2)cc1
InChIInChI=1S/C13H13BN2O2S.2C2H6/c1-13(2,16-12(17)18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;2*1-2/h3-7,16H,1-2H3,(H,17,18);2*1-2H3
InChIKeyXEOPTQGEGARKJS-UHFFFAOYSA-N
XLogP4.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]formamide
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CID 170872178
4-tert-butyl-2-phenyl-1,3-thiazole
CID 608825
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17398651
N-tert-butyl-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333523
N-(1-amino-2-methylpropan-2-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119521950
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 123318384
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890539
N-tert-butyl-2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetamide
CID 8767147
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
1-azabicyclo[3.2.2]nonan-4-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 140681860

Frequently Asked Questions

What is the IUPAC name of CID 165402539?
The IUPAC name of CID 165402539 (CID 165402539) is not available.
What is the SMILES notation for CID 165402539?
The canonical SMILES for CID 165402539 is CC.CC.[B]c1ccc(-c2nc(C(C)(C)NC(=O)O)cs2)cc1.
What is the InChIKey of CID 165402539?
The InChIKey is XEOPTQGEGARKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O2S.2C2H6/c1-13(2,16-12(17)18)10-7-19-11(15-10)8-3-5-9(14)6-4-8;2*1-2/h3-7,16H,1-2H3,(H,17,18);2*1-2H3.
What are the key properties of CID 165402539?
CID 165402539 has a molecular weight of 332.28 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165402539 is sourced from PubChem (CID 165402539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).