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

C11H13F3N2OS — CID 115101621

IUPAC1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccs2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-6-15-10(17)3-4-16(9)7-8-2-1-5-18-8/h1-2,5,9H,3-4,6-7H2,(H,15,17)
InChIKeyWNDNMISJTZHIQD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.00
Rot. Bonds2

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

1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101621) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101621
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccs2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-6-15-10(17)3-4-16(9)7-8-2-1-5-18-8/h1-2,5,9H,3-4,6-7H2,(H,15,17)
InChIKeyWNDNMISJTZHIQD-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-piperidin-1-yl-4-(thiophen-2-ylmethylamino)butan-1-one
CID 11312069
(1,4-Diazepan-1-yl)(thiophen-2-yl)methanone
CID 2795677
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956799
4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 75437659
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]butanamide
CID 84593876
2-amino-N-(1-(thiophen-2-yl)ethyl)butanamide
CID 43649617
1-(Thiophene-2-carbonyl)-1,4-diazepane hydrochloride
CID 53522783
2-amino-N-[(thiophen-2-yl)methyl]butanamide hydrochloride
CID 121553626
2-(cyclopropylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 857060
N,N-di(propan-2-yl)-2-(thiophen-2-ylmethylamino)acetamide
CID 1439869
2-(ethylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 2113338
N-(Propan-2-YL)-4-[(thiophen-2-YL)methyl]-1,4-diazepane-1-carboxamide
CID 47236053

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101621) is 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2cccs2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is WNDNMISJTZHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c12-11(13,14)9-6-15-10(17)3-4-16(9)7-8-2-1-5-18-8/h1-2,5,9H,3-4,6-7H2,(H,15,17).
What are the key properties of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 278.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).