1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C14H18F3N3O2S — CID 91841919

IUPAC1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCc1nc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c(C)s1
InChIInChI=1S/C14H18F3N3O2S/c1-9-11(18-10(2)23-9)8-12(21)19-4-3-5-20(7-6-19)13(22)14(15,16)17/h3-8H2,1-2H3
InChIKeyZHEXSAAWQLQNTN-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.93
Rot. Bonds2

About 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 91841919) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID91841919
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCc1nc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c(C)s1
InChIInChI=1S/C14H18F3N3O2S/c1-9-11(18-10(2)23-9)8-12(21)19-4-3-5-20(7-6-19)13(22)14(15,16)17/h3-8H2,1-2H3
InChIKeyZHEXSAAWQLQNTN-UHFFFAOYSA-N
XLogP1.93
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 91841919) is 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is Cc1nc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c(C)s1.
What is the InChIKey of 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZHEXSAAWQLQNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-9-11(18-10(2)23-9)8-12(21)19-4-3-5-20(7-6-19)13(22)14(15,16)17/h3-8H2,1-2H3.
What are the key properties of 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 349.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 91841919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).