N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O4S — CID 155830786

IUPACN-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4S.2C2HF3O2/c1-3-19(4-2)10-16-11-20(9-15-5-8-22-14-15)13-17-18-6-7-21(17)12-16;2*3-2(4,5)1(6)7/h5-8,14,16H,3-4,9-13H2,1-2H3;2*(H,6,7)
InChIKeyGQFXPNBFWYAKIP-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.18
Rot. Bonds6

About N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830786) has the molecular formula C21H28F6N4O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830786
Molecular FormulaC21H28F6N4O4S
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC NameN-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4S.2C2HF3O2/c1-3-19(4-2)10-16-11-20(9-15-5-8-22-14-15)13-17-18-6-7-21(17)12-16;2*3-2(4,5)1(6)7/h5-8,14,16H,3-4,9-13H2,1-2H3;2*(H,6,7)
InChIKeyGQFXPNBFWYAKIP-UHFFFAOYSA-N
XLogP4.18
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746952
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118744182
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745164
7-(Thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745434
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
N-methyl-N-[[7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745921
N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746153
3-(Piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746178
4-[[7-(Thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746179
N-methyl-N-[[7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746407
N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746412
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746798

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155830786) is N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQFXPNBFWYAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.2C2HF3O2/c1-3-19(4-2)10-16-11-20(9-15-5-8-22-14-15)13-17-18-6-7-21(17)12-16;2*3-2(4,5)1(6)7/h5-8,14,16H,3-4,9-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).