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

C19H24F3N5O3S — CID 118743214

IUPACN-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cnc2n1CCN(Cc1nccs1)CC2)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c23-17(13-2-1-3-13)20-11-14-10-19-15-4-6-21(7-8-22(14)15)12-16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9-10,13H,1-4,6-8,11-12H2,(H,20,23);(H,6,7)
InChIKeyASVBRPDMJTUNPL-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.45
Rot. Bonds5

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

N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743214) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743214
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC NameN-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cnc2n1CCN(Cc1nccs1)CC2)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c23-17(13-2-1-3-13)20-11-14-10-19-15-4-6-21(7-8-22(14)15)12-16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9-10,13H,1-4,6-8,11-12H2,(H,20,23);(H,6,7)
InChIKeyASVBRPDMJTUNPL-UHFFFAOYSA-N
XLogP2.45
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 118743214) is N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cnc2n1CCN(Cc1nccs1)CC2)C1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ASVBRPDMJTUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c23-17(13-2-1-3-13)20-11-14-10-19-15-4-6-21(7-8-22(14)15)12-16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9-10,13H,1-4,6-8,11-12H2,(H,20,23);(H,6,7).
What are the key properties of N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).