8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H16N4O3S — CID 91942252

IUPAC8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nc(C=CC(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1
InChIInChI=1S/C14H16N4O3S/c1-9-15-10(8-22-9)2-3-11(19)18-6-4-14(5-7-18)12(20)16-13(21)17-14/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21)
InChIKeyYXTXBRHOLOFRDN-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.67
Rot. Bonds2

About 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 91942252) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID91942252
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nc(C=CC(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1
InChIInChI=1S/C14H16N4O3S/c1-9-15-10(8-22-9)2-3-11(19)18-6-4-14(5-7-18)12(20)16-13(21)17-14/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21)
InChIKeyYXTXBRHOLOFRDN-UHFFFAOYSA-N
XLogP0.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methyl-1,3-thiazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47445313
8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 77109646
8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 37054545
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
8-(4-methylthiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 79777233
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663
7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995944
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154775335
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 110887273

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 91942252) is 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nc(C=CC(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1.
What is the InChIKey of 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is YXTXBRHOLOFRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-15-10(8-22-9)2-3-11(19)18-6-4-14(5-7-18)12(20)16-13(21)17-14/h2-3,8H,4-7H2,1H3,(H2,16,17,20,21).
What are the key properties of 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 320.37 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91942252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).