N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide

C23H29FN6O2S — CID 166084349

IUPACN-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide
SMILESO=C(N1CCC(NS(=O)c2ccc(F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H29FN6O2S/c24-17-3-5-20(6-4-17)33(32)27-18-7-9-28(10-8-18)22(31)29-13-23(14-29)11-19(12-23)30-15-25-21(26-30)16-1-2-16/h3-6,15-16,18-19,27H,1-2,7-14H2
InChIKeyJAKBIOKAZPKJJC-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.83
Rot. Bonds5

About N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide

N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide (PubChem CID 166084349) has the molecular formula C23H29FN6O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide
PubChem CID166084349
Molecular FormulaC23H29FN6O2S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC NameN-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide
SMILESO=C(N1CCC(NS(=O)c2ccc(F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H29FN6O2S/c24-17-3-5-20(6-4-17)33(32)27-18-7-9-28(10-8-18)22(31)29-13-23(14-29)11-19(12-23)30-15-25-21(26-30)16-1-2-16/h3-6,15-16,18-19,27H,1-2,7-14H2
InChIKeyJAKBIOKAZPKJJC-UHFFFAOYSA-N
XLogP2.83
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide?
The IUPAC name of N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide (CID 166084349) is N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide.
What is the SMILES notation for N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide?
The canonical SMILES for N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide is O=C(N1CCC(NS(=O)c2ccc(F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide?
The InChIKey is JAKBIOKAZPKJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2S/c24-17-3-5-20(6-4-17)33(32)27-18-7-9-28(10-8-18)22(31)29-13-23(14-29)11-19(12-23)30-15-25-21(26-30)16-1-2-16/h3-6,15-16,18-19,27H,1-2,7-14H2.
What are the key properties of N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide?
N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide has a molecular weight of 472.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-fluorobenzenesulfinamide is sourced from PubChem (CID 166084349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).