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

C21H27F6N5O5S — CID 118746157

IUPAC4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2Cc3nccn3CC(CN3CCOCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.2C2HF3O2/c1-14-19-16(13-24-14)11-21-9-15(8-20-4-6-23-7-5-20)10-22-3-2-18-17(22)12-21;2*3-2(4,5)1(6)7/h2-3,13,15H,4-12H2,1H3;2*(H,6,7)
InChIKeyNIDPEMFSEFJSEP-UHFFFAOYSA-N
MW575.53 g/mol
LogP2.88
Rot. Bonds4

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

4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746157) has the molecular formula C21H27F6N5O5S and a molecular weight of 575.53 g/mol. Its IUPAC name is 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746157
Molecular FormulaC21H27F6N5O5S
Molecular Weight575.53 g/mol
Exact Mass575.16
IUPAC Name4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2Cc3nccn3CC(CN3CCOCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.2C2HF3O2/c1-14-19-16(13-24-14)11-21-9-15(8-20-4-6-23-7-5-20)10-22-3-2-18-17(22)12-21;2*3-2(4,5)1(6)7/h2-3,13,15H,4-12H2,1H3;2*(H,6,7)
InChIKeyNIDPEMFSEFJSEP-UHFFFAOYSA-N
XLogP2.88
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118746157) is 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2Cc3nccn3CC(CN3CCOCC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NIDPEMFSEFJSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.2C2HF3O2/c1-14-19-16(13-24-14)11-21-9-15(8-20-4-6-23-7-5-20)10-22-3-2-18-17(22)12-21;2*3-2(4,5)1(6)7/h2-3,13,15H,4-12H2,1H3;2*(H,6,7).
What are the key properties of 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).