1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C17H21F3N4O3S — CID 118743636

IUPAC1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cn2c(n1)CN(C(=O)Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)8-13-9-18-4-5-19(10-14(18)16-13)15(20)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,9,11H,4-5,7-8,10H2,1-2H3;(H,6,7)
InChIKeyNSYJHECUZJWIGR-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743636) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743636
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cn2c(n1)CN(C(=O)Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)8-13-9-18-4-5-19(10-14(18)16-13)15(20)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,9,11H,4-5,7-8,10H2,1-2H3;(H,6,7)
InChIKeyNSYJHECUZJWIGR-UHFFFAOYSA-N
XLogP2.22
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 118743636) is 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is CN(C)Cc1cn2c(n1)CN(C(=O)Cc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NSYJHECUZJWIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.C2HF3O2/c1-17(2)8-13-9-18-4-5-19(10-14(18)16-13)15(20)7-12-3-6-21-11-12;3-2(4,5)1(6)7/h3,6,9,11H,4-5,7-8,10H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).