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

C10H10ClF3N2OS — CID 115101570

IUPAC1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(Cl)s2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H10ClF3N2OS/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17)
InChIKeyZTLGDMCVRUYFDE-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.66
Rot. Bonds1

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

1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101570) has the molecular formula C10H10ClF3N2OS and a molecular weight of 298.72 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101570
Molecular FormulaC10H10ClF3N2OS
Molecular Weight298.72 g/mol
Exact Mass298.02
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(Cl)s2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H10ClF3N2OS/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17)
InChIKeyZTLGDMCVRUYFDE-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(5-Chlorothiophen-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101440
1-Thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101568
1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101703
1-(5-Chlorothiophen-2-yl)-3-(methylamino)pyrrolidin-2-one
CID 53767482
1-(5-Chlorothiophen-2-yl)piperazin-2-one
CID 83705092
1-(5-Chlorothiophen-2-yl)-3-methylpiperazin-2-one
CID 83711932
1-(5-Chlorothiophen-2-yl)-4-(methylamino)pyrrolidin-2-one
CID 84139510
1-(5-Chlorothiophen-2-yl)-4-(ethylamino)pyrrolidin-2-one
CID 84158387
1-(5-Chlorothiophen-2-yl)-4-(propan-2-ylamino)pyrrolidin-2-one
CID 84183986
3-Amino-1-[4-(5-chlorothiophen-2-yl)piperazin-1-yl]propan-1-one
CID 96669353
4-(5-Chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100369
4-(5-Chlorothiophen-2-yl)-1,4-diazepan-5-one
CID 115100480

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101570) is 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(c2ccc(Cl)s2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is ZTLGDMCVRUYFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2OS/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17).
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 298.72 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).