N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide

C27H34FN3O4S — CID 170179387

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide
SMILESO=C(Nc1ccc(SNCCO)cc1N1CCC2(CC1)CC2)c1ccc(OCF)c(OC2CCC2)c1
InChIInChI=1S/C27H34FN3O4S/c28-18-34-24-7-4-19(16-25(24)35-20-2-1-3-20)26(33)30-22-6-5-21(36-29-12-15-32)17-23(22)31-13-10-27(8-9-27)11-14-31/h4-7,16-17,20,29,32H,1-3,8-15,18H2,(H,30,33)
InChIKeyPFWXFOAEUQEOBZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.15
Rot. Bonds11

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide (PubChem CID 170179387) has the molecular formula C27H34FN3O4S and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide
PubChem CID170179387
Molecular FormulaC27H34FN3O4S
Molecular Weight515.65 g/mol
Exact Mass515.23
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide
SMILESO=C(Nc1ccc(SNCCO)cc1N1CCC2(CC1)CC2)c1ccc(OCF)c(OC2CCC2)c1
InChIInChI=1S/C27H34FN3O4S/c28-18-34-24-7-4-19(16-25(24)35-20-2-1-3-20)26(33)30-22-6-5-21(36-29-12-15-32)17-23(22)31-13-10-27(8-9-27)11-14-31/h4-7,16-17,20,29,32H,1-3,8-15,18H2,(H,30,33)
InChIKeyPFWXFOAEUQEOBZ-UHFFFAOYSA-N
XLogP5.15
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide
CID 170179386
N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178588
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178590
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-cyclobutyloxy-1-methylindole-5-carboxamide
CID 177373106
N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
CID 170178552
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
CID 170179413
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide
CID 170178623
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide
CID 170178781
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide
CID 177373100
4-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
CID 170179347
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
4-cyclopentyloxy-N-(2,5-dimethoxyphenyl)-3-methoxybenzamide
CID 55792810

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide (CID 170179387) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide is O=C(Nc1ccc(SNCCO)cc1N1CCC2(CC1)CC2)c1ccc(OCF)c(OC2CCC2)c1.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide?
The InChIKey is PFWXFOAEUQEOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4S/c28-18-34-24-7-4-19(16-25(24)35-20-2-1-3-20)26(33)30-22-6-5-21(36-29-12-15-32)17-23(22)31-13-10-27(8-9-27)11-14-31/h4-7,16-17,20,29,32H,1-3,8-15,18H2,(H,30,33).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide has a molecular weight of 515.65 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-3-cyclobutyloxy-4-(fluoromethoxy)benzamide is sourced from PubChem (CID 170179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).