1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone

C12H18F3N5OS — CID 71926255

IUPAC1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCc1nsc(N2CCCN(C(=O)CNCC(F)(F)F)CC2)n1
InChIInChI=1S/C12H18F3N5OS/c1-9-17-11(22-18-9)20-4-2-3-19(5-6-20)10(21)7-16-8-12(13,14)15/h16H,2-8H2,1H3
InChIKeyMEFGDOVSQWIDKD-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.04
Rot. Bonds4

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

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 71926255) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID71926255
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCc1nsc(N2CCCN(C(=O)CNCC(F)(F)F)CC2)n1
InChIInChI=1S/C12H18F3N5OS/c1-9-17-11(22-18-9)20-4-2-3-19(5-6-20)10(21)7-16-8-12(13,14)15/h16H,2-8H2,1H3
InChIKeyMEFGDOVSQWIDKD-UHFFFAOYSA-N
XLogP1.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone (CID 71926255) is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone is Cc1nsc(N2CCCN(C(=O)CNCC(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is MEFGDOVSQWIDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-9-17-11(22-18-9)20-4-2-3-19(5-6-20)10(21)7-16-8-12(13,14)15/h16H,2-8H2,1H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 337.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 71926255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).