N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide

C28H36FN5O3S — CID 170178619

IUPACN-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H36FN5O3S/c29-19-37-23-3-4-24(31-25(23)34-15-11-28(18-34)7-8-28)32-26(36)21-2-1-20(38-30-12-16-35)17-22(21)33-13-9-27(5-6-27)10-14-33/h1-4,17,30,35H,5-16,18-19H2,(H,31,32,36)
InChIKeyBMOVSWWTHZSDEF-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.60
Rot. Bonds10

About N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide

N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178619) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

Compound NameN-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
PubChem CID170178619
Molecular FormulaC28H36FN5O3S
Molecular Weight541.69 g/mol
Exact Mass541.25
IUPAC NameN-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H36FN5O3S/c29-19-37-23-3-4-24(31-25(23)34-15-11-28(18-34)7-8-28)32-26(36)21-2-1-20(38-30-12-16-35)17-22(21)33-13-9-27(5-6-27)10-14-33/h1-4,17,30,35H,5-16,18-19H2,(H,31,32,36)
InChIKeyBMOVSWWTHZSDEF-UHFFFAOYSA-N
XLogP4.60
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?
The IUPAC name of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178619) is N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide.
What is the SMILES notation for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?
The canonical SMILES for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide is O=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?
The InChIKey is BMOVSWWTHZSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c29-19-37-23-3-4-24(31-25(23)34-15-11-28(18-34)7-8-28)32-26(36)21-2-1-20(38-30-12-16-35)17-22(21)33-13-9-27(5-6-27)10-14-33/h1-4,17,30,35H,5-16,18-19H2,(H,31,32,36).
What are the key properties of N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?
N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 541.69 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-azaspiro[2.4]heptan-5-yl)-5-(fluoromethoxy)-2-pyridinyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).