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

C20H31N3O2S — CID 10134217

IUPAC3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIInChI=1S/C20H31N3O2S/c1-15(2)16-7-9-17(10-8-16)22-13-11-18(12-14-22)23-20-6-4-3-5-19(20)21-26(23,24)25/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyUWRRUNGWGYWTLN-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.84
Rot. Bonds3

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

3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10134217) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10134217
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIInChI=1S/C20H31N3O2S/c1-15(2)16-7-9-17(10-8-16)22-13-11-18(12-14-22)23-20-6-4-3-5-19(20)21-26(23,24)25/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyUWRRUNGWGYWTLN-UHFFFAOYSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 10134217) is 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is CC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1.
What is the InChIKey of 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is UWRRUNGWGYWTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-15(2)16-7-9-17(10-8-16)22-13-11-18(12-14-22)23-20-6-4-3-5-19(20)21-26(23,24)25/h3-6,15-18,21H,7-14H2,1-2H3.
What are the key properties of 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 377.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10134217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).