N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

C22H26F9N5O6S — CID 118747052

IUPACN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(Cc2nccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5S.3C2HF3O2/c1-19(2)7-9-21-10-8-20(13-15-17-6-11-22-15)12-14-4-3-5-18-16(14)21;3*3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;3*(H,6,7)
InChIKeyIERTZIFEUTYDBF-UHFFFAOYSA-N
MW659.53 g/mol
LogP3.82
Rot. Bonds5

About N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747052) has the molecular formula C22H26F9N5O6S and a molecular weight of 659.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747052
Molecular FormulaC22H26F9N5O6S
Molecular Weight659.53 g/mol
Exact Mass659.15
IUPAC NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCN(Cc2nccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5S.3C2HF3O2/c1-19(2)7-9-21-10-8-20(13-15-17-6-11-22-15)12-14-4-3-5-18-16(14)21;3*3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;3*(H,6,7)
InChIKeyIERTZIFEUTYDBF-UHFFFAOYSA-N
XLogP3.82
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747052) is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCN(Cc2nccs2)Cc2cccnc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IERTZIFEUTYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.3C2HF3O2/c1-19(2)7-9-21-10-8-20(13-15-17-6-11-22-15)12-14-4-3-5-18-16(14)21;3*3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 659.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).