(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone

C17H24N2OS — CID 107174857

IUPAC(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C17H24N2OS/c1-17(2)8-4-3-5-13(17)16(20)19-9-10-21-15-7-6-12(18)11-14(15)19/h6-7,11,13H,3-5,8-10,18H2,1-2H3
InChIKeyANGLBLVEATXMBV-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.92
Rot. Bonds1

About (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone

(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107174857) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107174857
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C17H24N2OS/c1-17(2)8-4-3-5-13(17)16(20)19-9-10-21-15-7-6-12(18)11-14(15)19/h6-7,11,13H,3-5,8-10,18H2,1-2H3
InChIKeyANGLBLVEATXMBV-UHFFFAOYSA-N
XLogP3.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107174857) is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is ANGLBLVEATXMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-17(2)8-4-3-5-13(17)16(20)19-9-10-21-15-7-6-12(18)11-14(15)19/h6-7,11,13H,3-5,8-10,18H2,1-2H3.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone?
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 304.46 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107174857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).