methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate

C24H32F3N3O5S — CID 18943446

IUPACmethyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)S2(=O)=O)CC1
InChIInChI=1S/C24H32F3N3O5S/c1-35-22(31)9-4-17-2-6-20(7-3-17)29-14-15-30(36(29,33)34)21-8-5-18-10-12-28(13-11-19(18)16-21)23(32)24(25,26)27/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3
InChIKeyCVXIRTKWYRBROK-UHFFFAOYSA-N
MW531.60 g/mol
LogP3.05
Rot. Bonds5

About methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate

methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate (PubChem CID 18943446) has the molecular formula C24H32F3N3O5S and a molecular weight of 531.60 g/mol. Its IUPAC name is methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate
PubChem CID18943446
Molecular FormulaC24H32F3N3O5S
Molecular Weight531.60 g/mol
Exact Mass531.20
IUPAC Namemethyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)S2(=O)=O)CC1
InChIInChI=1S/C24H32F3N3O5S/c1-35-22(31)9-4-17-2-6-20(7-3-17)29-14-15-30(36(29,33)34)21-8-5-18-10-12-28(13-11-19(18)16-21)23(32)24(25,26)27/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3
InChIKeyCVXIRTKWYRBROK-UHFFFAOYSA-N
XLogP3.05
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate (CID 18943446) is methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)S2(=O)=O)CC1.
What is the InChIKey of methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate?
The InChIKey is CVXIRTKWYRBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O5S/c1-35-22(31)9-4-17-2-6-20(7-3-17)29-14-15-30(36(29,33)34)21-8-5-18-10-12-28(13-11-19(18)16-21)23(32)24(25,26)27/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3.
What are the key properties of methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate?
methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate has a molecular weight of 531.60 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1,1-dioxo-5-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,5-thiadiazolidin-2-yl]cyclohexyl]propanoate is sourced from PubChem (CID 18943446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).