[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O5S — CID 155827913

About [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827913) has the molecular formula C20H25F6N5O5S and a molecular weight of 561.51 g/mol. Its IUPAC name is [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827913
• Molecular Formula: C20H25F6N5O5S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.15
• IUPAC Name: [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)CC1CN(C(=O)c2cscn2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N5OS.2C2HF3O2/c1-12(2)19(3)6-13-7-20-5-4-17-15(20)9-21(8-13)16(22)14-10-23-11-18-14;2*3-2(4,5)1(6)7/h4-5,10-13H,6-9H2,1-3H3;2*(H,6,7)
• InChIKey: XXXSZCXUTFHLLA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155827913) is [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1CN(C(=O)c2cscn2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XXXSZCXUTFHLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.2C2HF3O2/c1-12(2)19(3)6-13-7-20-5-4-17-15(20)9-21(8-13)16(22)14-10-23-11-18-14;2*3-2(4,5)1(6)7/h4-5,10-13H,6-9H2,1-3H3;2*(H,6,7).

What are the key properties of [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).