5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine

C19H30N4O3S — CID 90040065

IUPAC5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine
SMILESNC1=NS(O)(O)Nc2cccc(OC[C@H]3CCCCN3C3CCCCC3)c21
InChIInChI=1S/C19H30N4O3S/c20-19-18-16(21-27(24,25)22-19)10-6-11-17(18)26-13-15-9-4-5-12-23(15)14-7-2-1-3-8-14/h6,10-11,14-15,21,24-25H,1-5,7-9,12-13H2,(H2,20,22)/t15-/m1/s1
InChIKeyVYKDHILLJKNZPQ-OAHLLOKOSA-N
MW394.54 g/mol
LogP3.96
Rot. Bonds4

About 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine

5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine (PubChem CID 90040065) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine.

Molecular Properties

Compound Name5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine
PubChem CID90040065
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine
SMILESNC1=NS(O)(O)Nc2cccc(OC[C@H]3CCCCN3C3CCCCC3)c21
InChIInChI=1S/C19H30N4O3S/c20-19-18-16(21-27(24,25)22-19)10-6-11-17(18)26-13-15-9-4-5-12-23(15)14-7-2-1-3-8-14/h6,10-11,14-15,21,24-25H,1-5,7-9,12-13H2,(H2,20,22)/t15-/m1/s1
InChIKeyVYKDHILLJKNZPQ-OAHLLOKOSA-N
XLogP3.96
TPSA103.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine?
The IUPAC name of 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine (CID 90040065) is 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine.
What is the SMILES notation for 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine?
The canonical SMILES for 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine is NC1=NS(O)(O)Nc2cccc(OC[C@H]3CCCCN3C3CCCCC3)c21.
What is the InChIKey of 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine?
The InChIKey is VYKDHILLJKNZPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N4O3S/c20-19-18-16(21-27(24,25)22-19)10-6-11-17(18)26-13-15-9-4-5-12-23(15)14-7-2-1-3-8-14/h6,10-11,14-15,21,24-25H,1-5,7-9,12-13H2,(H2,20,22)/t15-/m1/s1.
What are the key properties of 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine?
5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine has a molecular weight of 394.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine is sourced from PubChem (CID 90040065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).