1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one

C9H13N3O3S2 — CID 170974471

IUPAC1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one
SMILESCc1nc(N2CCCNC2=O)sc1S(C)(=O)=O
InChIInChI=1S/C9H13N3O3S2/c1-6-7(17(2,14)15)16-9(11-6)12-5-3-4-10-8(12)13/h3-5H2,1-2H3,(H,10,13)
InChIKeyHUOFYTHLFVIGJT-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.77
Rot. Bonds2

About 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one

1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one (PubChem CID 170974471) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one
PubChem CID170974471
Molecular FormulaC9H13N3O3S2
Molecular Weight275.35 g/mol
Exact Mass275.04
IUPAC Name1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one
SMILESCc1nc(N2CCCNC2=O)sc1S(C)(=O)=O
InChIInChI=1S/C9H13N3O3S2/c1-6-7(17(2,14)15)16-9(11-6)12-5-3-4-10-8(12)13/h3-5H2,1-2H3,(H,10,13)
InChIKeyHUOFYTHLFVIGJT-UHFFFAOYSA-N
XLogP0.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one (CID 170974471) is 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one is Cc1nc(N2CCCNC2=O)sc1S(C)(=O)=O.
What is the InChIKey of 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one?
The InChIKey is HUOFYTHLFVIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-6-7(17(2,14)15)16-9(11-6)12-5-3-4-10-8(12)13/h3-5H2,1-2H3,(H,10,13).
What are the key properties of 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one?
1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one has a molecular weight of 275.35 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-methylsulfonyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 170974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).