1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C21H25N3O2S4 — CID 3829627

IUPAC1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCSc1nsc(SC)c1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C21H25N3O2S4/c1-27-18-17(20(28-2)30-22-18)19(26)24-11-8-21(14-24)6-9-23(10-7-21)16(25)4-3-15-5-12-29-13-15/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyBOHMCYYHQSXUIL-UHFFFAOYSA-N
MW479.72 g/mol
LogP4.82
Rot. Bonds5

About 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3829627) has the molecular formula C21H25N3O2S4 and a molecular weight of 479.72 g/mol. Its IUPAC name is 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3829627
Molecular FormulaC21H25N3O2S4
Molecular Weight479.72 g/mol
Exact Mass479.08
IUPAC Name1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCSc1nsc(SC)c1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C21H25N3O2S4/c1-27-18-17(20(28-2)30-22-18)19(26)24-11-8-21(14-24)6-9-23(10-7-21)16(25)4-3-15-5-12-29-13-15/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyBOHMCYYHQSXUIL-UHFFFAOYSA-N
XLogP4.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3829627) is 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is CSc1nsc(SC)c1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is BOHMCYYHQSXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S4/c1-27-18-17(20(28-2)30-22-18)19(26)24-11-8-21(14-24)6-9-23(10-7-21)16(25)4-3-15-5-12-29-13-15/h3-5,12-13H,6-11,14H2,1-2H3.
What are the key properties of 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 479.72 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3829627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).