3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

C14H24F3N3O3S — CID 128650947

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC1CN(CC(F)(F)F)CCN(C(=O)CCN2CCCS2(=O)=O)C1
InChIInChI=1S/C14H24F3N3O3S/c1-12-9-18(11-14(15,16)17)6-7-19(10-12)13(21)3-5-20-4-2-8-24(20,22)23/h12H,2-11H2,1H3
InChIKeyIXKHAZMODBJMPK-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.75
Rot. Bonds4

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 128650947) has the molecular formula C14H24F3N3O3S and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID128650947
Molecular FormulaC14H24F3N3O3S
Molecular Weight371.43 g/mol
Exact Mass371.15
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC1CN(CC(F)(F)F)CCN(C(=O)CCN2CCCS2(=O)=O)C1
InChIInChI=1S/C14H24F3N3O3S/c1-12-9-18(11-14(15,16)17)6-7-19(10-12)13(21)3-5-20-4-2-8-24(20,22)23/h12H,2-11H2,1H3
InChIKeyIXKHAZMODBJMPK-UHFFFAOYSA-N
XLogP0.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (CID 128650947) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is CC1CN(CC(F)(F)F)CCN(C(=O)CCN2CCCS2(=O)=O)C1.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is IXKHAZMODBJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O3S/c1-12-9-18(11-14(15,16)17)6-7-19(10-12)13(21)3-5-20-4-2-8-24(20,22)23/h12H,2-11H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 371.43 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 128650947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).