1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

C12H16F3N3OS — CID 136537959

IUPAC1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N3OS/c1-9(19)18-4-2-3-17(5-6-18)8-11-16-7-10(20-11)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyHXMNXLORNKHXRM-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.22
Rot. Bonds2

About 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 136537959) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID136537959
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N3OS/c1-9(19)18-4-2-3-17(5-6-18)8-11-16-7-10(20-11)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyHXMNXLORNKHXRM-UHFFFAOYSA-N
XLogP2.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 136537959) is 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ncc(C(F)(F)F)s2)CC1.
What is the InChIKey of 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HXMNXLORNKHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-9(19)18-4-2-3-17(5-6-18)8-11-16-7-10(20-11)12(13,14)15/h7H,2-6,8H2,1H3.
What are the key properties of 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 307.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 136537959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).