1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C11H13F3N2OS — CID 115101569

IUPAC1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCC(=O)NCC2C(F)(F)F)s1
InChIInChI=1S/C11H13F3N2OS/c1-7-2-3-10(18-7)16-5-4-9(17)15-6-8(16)11(12,13)14/h2-3,8H,4-6H2,1H3,(H,15,17)
InChIKeyGQODPUOPYVJHHF-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.31
Rot. Bonds1

About 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101569) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101569
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCC(=O)NCC2C(F)(F)F)s1
InChIInChI=1S/C11H13F3N2OS/c1-7-2-3-10(18-7)16-5-4-9(17)15-6-8(16)11(12,13)14/h2-3,8H,4-6H2,1H3,(H,15,17)
InChIKeyGQODPUOPYVJHHF-UHFFFAOYSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 75374869
N-(2,6-dioxopiperidin-3-yl)-N-[5-(trifluoromethyl)thiophen-2-yl]acetamide
CID 172831605
[2-Oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9458467
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)piperazine
CID 115101317
4-(5-Methylthiophen-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101439
1-Thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101568
1-(Thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101621
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101702
1-(5-Methylthiophen-2-yl)piperazin-2-one
CID 67085304
1-(5-Methylthiophen-2-yl)piperazin-2-one;hydrochloride
CID 67085313
2-methyl-N-[3-[methyl-(5-methylthiophen-2-yl)amino]-3-oxopropyl]but-2-enamide
CID 176112074
N-[5-[(1R)-1-aminoethyl]thiophen-2-yl]acetamide
CID 55276292

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101569) is 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is Cc1ccc(N2CCC(=O)NCC2C(F)(F)F)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is GQODPUOPYVJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-7-2-3-10(18-7)16-5-4-9(17)15-6-8(16)11(12,13)14/h2-3,8H,4-6H2,1H3,(H,15,17).
What are the key properties of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 278.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).