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

C20H25F3N4O3S — CID 118744052

IUPACN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cnc2n1CCN(Cc1ccsc1)CC2)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14;3-2(4,5)1(6)7/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23);(H,6,7)
InChIKeyJWPKJCQWLYJBAN-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.05
Rot. Bonds5

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

N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744052) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[[7-(thiophen-3-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-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744052
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cnc2n1CCN(Cc1ccsc1)CC2)C1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14;3-2(4,5)1(6)7/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23);(H,6,7)
InChIKeyJWPKJCQWLYJBAN-UHFFFAOYSA-N
XLogP3.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[7-(thiophen-3-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-(thiophen-3-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-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 118744052) is N-[[7-(thiophen-3-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-(thiophen-3-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-(thiophen-3-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(Cc1ccsc1)CC2)C1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWPKJCQWLYJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14;3-2(4,5)1(6)7/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23);(H,6,7).
What are the key properties of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[7-(thiophen-3-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 458.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(thiophen-3-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 118744052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).