4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C20H23N5OS — CID 72943364

IUPAC4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESO=C1CNC2(CCN(C(=S)Nc3cccnc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C20H23N5OS/c26-18-14-22-20(25(18)15-16-5-2-1-3-6-16)8-11-24(12-9-20)19(27)23-17-7-4-10-21-13-17/h1-7,10,13,22H,8-9,11-12,14-15H2,(H,23,27)
InChIKeyCWDKJAZABOMODR-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.20
Rot. Bonds3

About 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 72943364) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID72943364
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESO=C1CNC2(CCN(C(=S)Nc3cccnc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C20H23N5OS/c26-18-14-22-20(25(18)15-16-5-2-1-3-6-16)8-11-24(12-9-20)19(27)23-17-7-4-10-21-13-17/h1-7,10,13,22H,8-9,11-12,14-15H2,(H,23,27)
InChIKeyCWDKJAZABOMODR-UHFFFAOYSA-N
XLogP2.20
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 72943364) is 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is O=C1CNC2(CCN(C(=S)Nc3cccnc3)CC2)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is CWDKJAZABOMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-18-14-22-20(25(18)15-16-5-2-1-3-6-16)8-11-24(12-9-20)19(27)23-17-7-4-10-21-13-17/h1-7,10,13,22H,8-9,11-12,14-15H2,(H,23,27).
What are the key properties of 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 72943364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).