1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one

C16H28N4OS — CID 21323952

IUPAC1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one
SMILESCCc1nsc(N2CN(C(C)C)CN(C(C)(C)C)C2=O)c1C
InChIInChI=1S/C16H28N4OS/c1-8-13-12(4)14(22-17-13)19-9-18(11(2)3)10-20(15(19)21)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyQHVWGYDLXAGTEX-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.68
Rot. Bonds3

About 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one

1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one (PubChem CID 21323952) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one
PubChem CID21323952
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one
SMILESCCc1nsc(N2CN(C(C)C)CN(C(C)(C)C)C2=O)c1C
InChIInChI=1S/C16H28N4OS/c1-8-13-12(4)14(22-17-13)19-9-18(11(2)3)10-20(15(19)21)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyQHVWGYDLXAGTEX-UHFFFAOYSA-N
XLogP3.68
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one?
The IUPAC name of 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one (CID 21323952) is 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one?
The canonical SMILES for 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one is CCc1nsc(N2CN(C(C)C)CN(C(C)(C)C)C2=O)c1C.
What is the InChIKey of 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one?
The InChIKey is QHVWGYDLXAGTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-8-13-12(4)14(22-17-13)19-9-18(11(2)3)10-20(15(19)21)16(5,6)7/h11H,8-10H2,1-7H3.
What are the key properties of 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one?
1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one has a molecular weight of 324.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one is sourced from PubChem (CID 21323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).