5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one

C16H24N4O2S — CID 13387698

IUPAC5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCCCN1CN(C)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1
InChIInChI=1S/C16H24N4O2S/c1-5-6-19-9-18(4)15(22)20(10-19)14-17-11-7-16(2,3)8-12(21)13(11)23-14/h5-10H2,1-4H3
InChIKeyMKKGFMCLKHARRI-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.80
Rot. Bonds3

About 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 13387698) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID13387698
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCCCN1CN(C)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1
InChIInChI=1S/C16H24N4O2S/c1-5-6-19-9-18(4)15(22)20(10-19)14-17-11-7-16(2,3)8-12(21)13(11)23-14/h5-10H2,1-4H3
InChIKeyMKKGFMCLKHARRI-UHFFFAOYSA-N
XLogP2.80
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one (CID 13387698) is 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one is CCCN1CN(C)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1.
What is the InChIKey of 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is MKKGFMCLKHARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-5-6-19-9-18(4)15(22)20(10-19)14-17-11-7-16(2,3)8-12(21)13(11)23-14/h5-10H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 336.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methyl-2-oxo-5-propyl-1,3,5-triazinan-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 13387698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).