2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide

C29H36N4O3S — CID 177197243

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H36N4O3S/c34-16-17-37-32-21-4-6-22(25(19-21)33-14-12-28(10-11-28)13-15-33)26(35)30-20-5-7-24-23(18-20)29(27(36)31-24)8-2-1-3-9-29/h4-7,18-19,32,34H,1-3,8-17H2,(H,30,35)(H,31,36)
InChIKeyFCCUKFLWCJMNOH-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.53
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide (PubChem CID 177197243) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
PubChem CID177197243
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H36N4O3S/c34-16-17-37-32-21-4-6-22(25(19-21)33-14-12-28(10-11-28)13-15-33)26(35)30-20-5-7-24-23(18-20)29(27(36)31-24)8-2-1-3-9-29/h4-7,18-19,32,34H,1-3,8-17H2,(H,30,35)(H,31,36)
InChIKeyFCCUKFLWCJMNOH-UHFFFAOYSA-N
XLogP5.53
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide (CID 177197243) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide is O=C(Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?
The InChIKey is FCCUKFLWCJMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c34-16-17-37-32-21-4-6-22(25(19-21)33-14-12-28(10-11-28)13-15-33)26(35)30-20-5-7-24-23(18-20)29(27(36)31-24)8-2-1-3-9-29/h4-7,18-19,32,34H,1-3,8-17H2,(H,30,35)(H,31,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide has a molecular weight of 520.70 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide is sourced from PubChem (CID 177197243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).