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

C13H18F3N3O2S — CID 86833712

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1csc(N2CCCN(C(=O)COCC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18F3N3O2S/c1-10-8-22-12(17-10)19-4-2-3-18(5-6-19)11(20)7-21-9-13(14,15)16/h8H,2-7,9H2,1H3
InChIKeyDFZYFKDBAVLGSB-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.07
Rot. Bonds4

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

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 86833712) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID86833712
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1csc(N2CCCN(C(=O)COCC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18F3N3O2S/c1-10-8-22-12(17-10)19-4-2-3-18(5-6-19)11(20)7-21-9-13(14,15)16/h8H,2-7,9H2,1H3
InChIKeyDFZYFKDBAVLGSB-UHFFFAOYSA-N
XLogP2.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 86833712) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is Cc1csc(N2CCCN(C(=O)COCC(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is DFZYFKDBAVLGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-10-8-22-12(17-10)19-4-2-3-18(5-6-19)11(20)7-21-9-13(14,15)16/h8H,2-7,9H2,1H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 337.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 86833712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).