N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide

C27H34N6O2S — CID 169266340

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-n2cc(-c3cccc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34N6O2S/c1-36(35)30-20-9-10-24(25(17-20)32-15-13-27(11-12-27)14-16-32)33-18-23(29-31-33)21-7-4-8-22(28-21)26(34)19-5-2-3-6-19/h4,7-10,17-19,26,30,34H,2-3,5-6,11-16H2,1H3
InChIKeyPENPTFSQJLHYBP-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.64
Rot. Bonds7

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide (PubChem CID 169266340) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
PubChem CID169266340
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-n2cc(-c3cccc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H34N6O2S/c1-36(35)30-20-9-10-24(25(17-20)32-15-13-27(11-12-27)14-16-32)33-18-23(29-31-33)21-7-4-8-22(28-21)26(34)19-5-2-3-6-19/h4,7-10,17-19,26,30,34H,2-3,5-6,11-16H2,1H3
InChIKeyPENPTFSQJLHYBP-UHFFFAOYSA-N
XLogP4.64
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide (CID 169266340) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(-n2cc(-c3cccc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The InChIKey is PENPTFSQJLHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-36(35)30-20-9-10-24(25(17-20)32-15-13-27(11-12-27)14-16-32)33-18-23(29-31-33)21-7-4-8-22(28-21)26(34)19-5-2-3-6-19/h4,7-10,17-19,26,30,34H,2-3,5-6,11-16H2,1H3.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide has a molecular weight of 506.68 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 169266340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).