[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O3S — CID 155832270

IUPAC[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)9-14-10-20-7-6-18-16(20)12-21(11-14)17(22)15-5-4-8-23-15;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7)
InChIKeyBLFLPQNNBPXLNL-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.19
Rot. Bonds4

About [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832270) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832270
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)9-14-10-20-7-6-18-16(20)12-21(11-14)17(22)15-5-4-8-23-15;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7)
InChIKeyBLFLPQNNBPXLNL-UHFFFAOYSA-N
XLogP3.19
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832270) is [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)N(C)CC1CN(C(=O)c2cccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BLFLPQNNBPXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)9-14-10-20-7-6-18-16(20)12-21(11-14)17(22)15-5-4-8-23-15;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;(H,6,7).
What are the key properties of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).