[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155856219

IUPAC[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-4-3-9-23-15)21-12-14(10-19-6-1-2-7-19)11-20-8-5-18-16(20)13-21;3-2(4,5)1(6)7/h3-5,8-9,14H,1-2,6-7,10-13H2;(H,6,7)
InChIKeyCRHGQYNNVDQIRH-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.95
Rot. Bonds3

About [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155856219) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155856219
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-4-3-9-23-15)21-12-14(10-19-6-1-2-7-19)11-20-8-5-18-16(20)13-21;3-2(4,5)1(6)7/h3-5,8-9,14H,1-2,6-7,10-13H2;(H,6,7)
InChIKeyCRHGQYNNVDQIRH-UHFFFAOYSA-N
XLogP2.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 53591773
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467011
[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone
CID 118740974
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743711
8-[(5-Methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743720
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744804
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744805
1-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118744953
N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746153
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746798

Frequently Asked Questions

What is the IUPAC name of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155856219) is [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2nccn2CC(CN2CCCC2)C1.
What is the InChIKey of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CRHGQYNNVDQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-4-3-9-23-15)21-12-14(10-19-6-1-2-7-19)11-20-8-5-18-16(20)13-21;3-2(4,5)1(6)7/h3-5,8-9,14H,1-2,6-7,10-13H2;(H,6,7).
What are the key properties of [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).