3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

C26H29N3O2S — CID 10114637

IUPAC3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2S/c30-32(31)27-25-13-7-8-14-26(25)29(32)23-15-18-28(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,27H,15-20H2
InChIKeyLQTOOGHJPQIEMP-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.85
Rot. Bonds6

About 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10114637) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10114637
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2S/c30-32(31)27-25-13-7-8-14-26(25)29(32)23-15-18-28(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,27H,15-20H2
InChIKeyLQTOOGHJPQIEMP-UHFFFAOYSA-N
XLogP4.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (CID 10114637) is 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is LQTOOGHJPQIEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c30-32(31)27-25-13-7-8-14-26(25)29(32)23-15-18-28(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23-24,27H,15-20H2.
What are the key properties of 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 447.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10114637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).