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

C21H29F6N5O4S — CID 155840483

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

N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840483) has the molecular formula C21H29F6N5O4S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840483
• Molecular Formula: C21H29F6N5O4S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)Cc1cnc2n1CCN(Cc1csc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5S.2C2HF3O2/c1-4-20(5-2)12-16-10-18-17-6-7-21(8-9-22(16)17)11-15-13-23-14(3)19-15;2*3-2(4,5)1(6)7/h10,13H,4-9,11-12H2,1-3H3;2*(H,6,7)
• InChIKey: SCJMNXMUZYJYEP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155840483) is N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)Cc1cnc2n1CCN(Cc1csc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SCJMNXMUZYJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.2C2HF3O2/c1-4-20(5-2)12-16-10-18-17-6-7-21(8-9-22(16)17)11-15-13-23-14(3)19-15;2*3-2(4,5)1(6)7/h10,13H,4-9,11-12H2,1-3H3;2*(H,6,7).

What are the key properties of N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).