8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C18H30N4O2S — CID 176549386

IUPAC8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C)c1S(=O)(=O)N1C2CCC1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H30N4O2S/c1-13-6-8-21(9-7-13)17-10-15-4-5-16(11-17)22(15)25(23,24)18-14(2)12-19-20(18)3/h12-13,15-17H,4-11H2,1-3H3
InChIKeyRXKWZEFPDPZJPN-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.14
Rot. Bonds3

About 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 176549386) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID176549386
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C)c1S(=O)(=O)N1C2CCC1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H30N4O2S/c1-13-6-8-21(9-7-13)17-10-15-4-5-16(11-17)22(15)25(23,24)18-14(2)12-19-20(18)3/h12-13,15-17H,4-11H2,1-3H3
InChIKeyRXKWZEFPDPZJPN-UHFFFAOYSA-N
XLogP2.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 176549386) is 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is Cc1cnn(C)c1S(=O)(=O)N1C2CCC1CC(N1CCC(C)CC1)C2.
What is the InChIKey of 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is RXKWZEFPDPZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-13-6-8-21(9-7-13)17-10-15-4-5-16(11-17)22(15)25(23,24)18-14(2)12-19-20(18)3/h12-13,15-17H,4-11H2,1-3H3.
What are the key properties of 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 366.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176549386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).