5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one

C14H22N4OS — CID 21324090

IUPAC5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one
SMILESC=CCCN1CN(C)C(=O)N(c2snc(CC)c2C)C1
InChIInChI=1S/C14H22N4OS/c1-5-7-8-17-9-16(4)14(19)18(10-17)13-11(3)12(6-2)15-20-13/h5H,1,6-10H2,2-4H3
InChIKeyVIRUBPVDCILMHB-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.68
Rot. Bonds5

About 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one

5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one (PubChem CID 21324090) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one
PubChem CID21324090
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one
SMILESC=CCCN1CN(C)C(=O)N(c2snc(CC)c2C)C1
InChIInChI=1S/C14H22N4OS/c1-5-7-8-17-9-16(4)14(19)18(10-17)13-11(3)12(6-2)15-20-13/h5H,1,6-10H2,2-4H3
InChIKeyVIRUBPVDCILMHB-UHFFFAOYSA-N
XLogP2.68
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one (CID 21324090) is 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one is C=CCCN1CN(C)C(=O)N(c2snc(CC)c2C)C1.
What is the InChIKey of 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one?
The InChIKey is VIRUBPVDCILMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-5-7-8-17-9-16(4)14(19)18(10-17)13-11(3)12(6-2)15-20-13/h5H,1,6-10H2,2-4H3.
What are the key properties of 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one?
5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one has a molecular weight of 294.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-3-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 21324090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).