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

C20H27F6N5O4S — CID 118746151

IUPACN-ethyl-N-[[8-(1,3-thiazol-2-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(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5S.2C2HF3O2/c1-3-19(4-2)9-14-10-20(13-16-18-6-8-22-16)12-15-17-5-7-21(15)11-14;2*3-2(4,5)1(6)7/h5-8,14H,3-4,9-13H2,1-2H3;2*(H,6,7)
InChIKeyMLKGZOQDINZLET-UHFFFAOYSA-N
MW547.52 g/mol
LogP3.58
Rot. Bonds6

About N-ethyl-N-[[8-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746151) has the molecular formula C20H27F6N5O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is N-ethyl-N-[[8-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746151
Molecular FormulaC20H27F6N5O4S
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC NameN-ethyl-N-[[8-(1,3-thiazol-2-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(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5S.2C2HF3O2/c1-3-19(4-2)9-14-10-20(13-16-18-6-8-22-16)12-15-17-5-7-21(15)11-14;2*3-2(4,5)1(6)7/h5-8,14H,3-4,9-13H2,1-2H3;2*(H,6,7)
InChIKeyMLKGZOQDINZLET-UHFFFAOYSA-N
XLogP3.58
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-N-[[8-(1,3-thiazol-2-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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[8-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746151) is N-ethyl-N-[[8-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[[8-(1,3-thiazol-2-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 MLKGZOQDINZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S.2C2HF3O2/c1-3-19(4-2)9-14-10-20(13-16-18-6-8-22-16)12-15-17-5-7-21(15)11-14;2*3-2(4,5)1(6)7/h5-8,14H,3-4,9-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[[8-(1,3-thiazol-2-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-(1,3-thiazol-2-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 547.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[8-(1,3-thiazol-2-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 118746151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).