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

C21H28F6N4O5S — CID 155851515

IUPACN,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.2C2HF3O2/c1-19(2)6-7-22-13-16-10-20(9-15-3-8-23-14-15)12-17-18-4-5-21(17)11-16;2*3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3;2*(H,6,7)
InChIKeyJZZOTMPQRXGHNO-UHFFFAOYSA-N
MW562.53 g/mol
LogP3.42
Rot. Bonds7

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

N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851515) has the molecular formula C21H28F6N4O5S and a molecular weight of 562.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851515
Molecular FormulaC21H28F6N4O5S
Molecular Weight562.53 g/mol
Exact Mass562.17
IUPAC NameN,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.2C2HF3O2/c1-19(2)6-7-22-13-16-10-20(9-15-3-8-23-14-15)12-17-18-4-5-21(17)11-16;2*3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3;2*(H,6,7)
InChIKeyJZZOTMPQRXGHNO-UHFFFAOYSA-N
XLogP3.42
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155851515) is N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCC1CN(Cc2ccsc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZZOTMPQRXGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.2C2HF3O2/c1-19(2)6-7-22-13-16-10-20(9-15-3-8-23-14-15)12-17-18-4-5-21(17)11-16;2*3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).