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

C10H11F3N2OS — CID 115101568

IUPAC1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2cccs2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyZRLIPQYQLIWXOM-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.01
Rot. Bonds1

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

1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101568) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101568
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2cccs2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyZRLIPQYQLIWXOM-UHFFFAOYSA-N
XLogP2.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetylamino-N-2-thienylpropanamide
CID 139591621
2,2,2-Trifluoro-1-(2,3,4,5-tetrahydrothieno[2,3-e][1,4]diazepin-1-yl)ethanone
CID 176336159
N-(2-(Diethylamino)propyl)-N-2-thienylpropionamide
CID 3031106
2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86795587
4-Thiophen-2-yl-5-(trifluoromethyl)piperazin-2-one
CID 115101438
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101569
1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101570
1-Thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane
CID 115101701
2-[acetyl(thiophen-2-yl)amino]-N-ethylpropanamide
CID 19602467
3-(Methylamino)-1-thiophen-2-ylazepan-2-one
CID 20589806
(2S)-N-methyl-2-(thiophen-2-ylamino)propanamide
CID 54108393
(2R)-2-amino-N-thiophen-2-ylpropanamide
CID 54155209

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101568) is 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(c2cccs2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is ZRLIPQYQLIWXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16).
What are the key properties of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 264.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).