8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C26H26F5N3OS — CID 3780697

IUPAC8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)Nc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C26H26F5N3OS/c27-19-20(28)22(30)24(23(31)21(19)29)32-25(36)34-10-7-26(14-34)5-8-33(9-6-26)18(35)13-15-11-16-3-1-2-4-17(16)12-15/h1-4,15H,5-14H2,(H,32,36)
InChIKeyXJPLPJASORFXQQ-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.20
Rot. Bonds3

About 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3780697) has the molecular formula C26H26F5N3OS and a molecular weight of 523.57 g/mol. Its IUPAC name is 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3780697
Molecular FormulaC26H26F5N3OS
Molecular Weight523.57 g/mol
Exact Mass523.17
IUPAC Name8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)Nc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C26H26F5N3OS/c27-19-20(28)22(30)24(23(31)21(19)29)32-25(36)34-10-7-26(14-34)5-8-33(9-6-26)18(35)13-15-11-16-3-1-2-4-17(16)12-15/h1-4,15H,5-14H2,(H,32,36)
InChIKeyXJPLPJASORFXQQ-UHFFFAOYSA-N
XLogP5.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3780697) is 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)Nc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is XJPLPJASORFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3OS/c27-19-20(28)22(30)24(23(31)21(19)29)32-25(36)34-10-7-26(14-34)5-8-33(9-6-26)18(35)13-15-11-16-3-1-2-4-17(16)12-15/h1-4,15H,5-14H2,(H,32,36).
What are the key properties of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 523.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3780697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).