1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile

C10H15BN4S — CID 174193007

IUPAC1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile
SMILESCNc1ncc(CN2CCB(C#N)CC2)s1
InChIInChI=1S/C10H15BN4S/c1-13-10-14-6-9(16-10)7-15-4-2-11(8-12)3-5-15/h6H,2-5,7H2,1H3,(H,13,14)
InChIKeyIRJPXFNLOKXDAY-UHFFFAOYSA-N
MW234.14 g/mol
LogP1.56
Rot. Bonds3

About 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile

1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile (PubChem CID 174193007) has the molecular formula C10H15BN4S and a molecular weight of 234.14 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile
PubChem CID174193007
Molecular FormulaC10H15BN4S
Molecular Weight234.14 g/mol
Exact Mass234.11
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile
SMILESCNc1ncc(CN2CCB(C#N)CC2)s1
InChIInChI=1S/C10H15BN4S/c1-13-10-14-6-9(16-10)7-15-4-2-11(8-12)3-5-15/h6H,2-5,7H2,1H3,(H,13,14)
InChIKeyIRJPXFNLOKXDAY-UHFFFAOYSA-N
XLogP1.56
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile (CID 174193007) is 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile is CNc1ncc(CN2CCB(C#N)CC2)s1.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile?
The InChIKey is IRJPXFNLOKXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN4S/c1-13-10-14-6-9(16-10)7-15-4-2-11(8-12)3-5-15/h6H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile?
1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 234.14 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 174193007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).