[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155842338

IUPAC[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21;3-2(4,5)1(6)7/h3-4,7-8,13-14H,1-2,5-6,9-12H2;(H,6,7)
InChIKeyKBULTBOQXIZXJB-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-3-ylmethanone;2,2,2-trifluoroacetic acid

[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842338) 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-3-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-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155842338
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-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21;3-2(4,5)1(6)7/h3-4,7-8,13-14H,1-2,5-6,9-12H2;(H,6,7)
InChIKeyKBULTBOQXIZXJB-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-3-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]-thiophen-3-ylmethanone
CID 53588648
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 118745472
N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
CID 95216579
8-(Thiophen-3-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 118745164
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746951
N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38342814
N-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 56453328
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthiophene-3-carboxamide
CID 60417739
[6-(Diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826021
N-methyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826740
[3-[[Methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827156

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-3-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-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842338) is [6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-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-3-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-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)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-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KBULTBOQXIZXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c22-17(15-3-8-23-13-15)21-11-14(9-19-5-1-2-6-19)10-20-7-4-18-16(20)12-21;3-2(4,5)1(6)7/h3-4,7-8,13-14H,1-2,5-6,9-12H2;(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-3-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-3-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-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).