[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O3S — CID 155827156

IUPAC[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)11-15-10-18-16-4-6-20(7-8-21(15)16)17(22)14-5-9-23-12-14;3-2(4,5)1(6)7/h5,9-10,12-13H,4,6-8,11H2,1-3H3;(H,6,7)
InChIKeyKORVYXSYJGSIOH-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.12
Rot. Bonds4

About [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827156) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827156
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)11-15-10-18-16-4-6-20(7-8-21(15)16)17(22)14-5-9-23-12-14;3-2(4,5)1(6)7/h5,9-10,12-13H,4,6-8,11H2,1-3H3;(H,6,7)
InChIKeyKORVYXSYJGSIOH-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827156) is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1cnc2n1CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KORVYXSYJGSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)11-15-10-18-16-4-6-20(7-8-21(15)16)17(22)14-5-9-23-12-14;3-2(4,5)1(6)7/h5,9-10,12-13H,4,6-8,11H2,1-3H3;(H,6,7).
What are the key properties of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).