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

C17H23F3N4O4S — CID 155857581

IUPAC2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCn3cnc(COCCO)c3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-12-17-13(10-22-12)7-18-3-2-4-19-11-16-14(15(19)8-18)9-21-6-5-20;3-2(4,5)1(6)7/h10-11,20H,2-9H2,1H3;(H,6,7)
InChIKeySVUASNLLWIXKFT-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.20
Rot. Bonds6

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

2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155857581) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155857581
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCn3cnc(COCCO)c3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-12-17-13(10-22-12)7-18-3-2-4-19-11-16-14(15(19)8-18)9-21-6-5-20;3-2(4,5)1(6)7/h10-11,20H,2-9H2,1H3;(H,6,7)
InChIKeySVUASNLLWIXKFT-UHFFFAOYSA-N
XLogP2.20
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (CID 155857581) is 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCCn3cnc(COCCO)c3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is SVUASNLLWIXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c1-12-17-13(10-22-12)7-18-3-2-4-19-11-16-14(15(19)8-18)9-21-6-5-20;3-2(4,5)1(6)7/h10-11,20H,2-9H2,1H3;(H,6,7).
What are the key properties of 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).