3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide

C25H41N3O2S — CID 10160920

IUPAC3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
SMILESCCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIInChI=1S/C25H41N3O2S/c1-4-5-16-27-19-22-8-6-7-9-25(22)28(31(27,29)30)24-14-17-26(18-15-24)23-12-10-21(11-13-23)20(2)3/h6-9,20-21,23-24H,4-5,10-19H2,1-3H3
InChIKeyVSDXQLNICFHYQZ-UHFFFAOYSA-N
MW447.69 g/mol
LogP5.03
Rot. Bonds6

About 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide

3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide (PubChem CID 10160920) has the molecular formula C25H41N3O2S and a molecular weight of 447.69 g/mol. Its IUPAC name is 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide.

Molecular Properties

Compound Name3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
PubChem CID10160920
Molecular FormulaC25H41N3O2S
Molecular Weight447.69 g/mol
Exact Mass447.29
IUPAC Name3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
SMILESCCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIInChI=1S/C25H41N3O2S/c1-4-5-16-27-19-22-8-6-7-9-25(22)28(31(27,29)30)24-14-17-26(18-15-24)23-12-10-21(11-13-23)20(2)3/h6-9,20-21,23-24H,4-5,10-19H2,1-3H3
InChIKeyVSDXQLNICFHYQZ-UHFFFAOYSA-N
XLogP5.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The IUPAC name of 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide (CID 10160920) is 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide.
What is the SMILES notation for 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The canonical SMILES for 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide is CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O.
What is the InChIKey of 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The InChIKey is VSDXQLNICFHYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2S/c1-4-5-16-27-19-22-8-6-7-9-25(22)28(31(27,29)30)24-14-17-26(18-15-24)23-12-10-21(11-13-23)20(2)3/h6-9,20-21,23-24H,4-5,10-19H2,1-3H3.
What are the key properties of 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide has a molecular weight of 447.69 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide is sourced from PubChem (CID 10160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).