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

C19H24F6N4O4S — CID 118746412

IUPACN,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4S.2C2HF3O2/c1-17(2)11-14-9-16-15-3-5-18(6-7-19(14)15)10-13-4-8-20-12-13;2*3-2(4,5)1(6)7/h4,8-9,12H,3,5-7,10-11H2,1-2H3;2*(H,6,7)
InChIKeyMLAOWBVYBMTSOF-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.33
Rot. Bonds4

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

N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746412) has the molecular formula C19H24F6N4O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746412
Molecular FormulaC19H24F6N4O4S
Molecular Weight518.48 g/mol
Exact Mass518.14
IUPAC NameN,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4S.2C2HF3O2/c1-17(2)11-14-9-16-15-3-5-18(6-7-19(14)15)10-13-4-8-20-12-13;2*3-2(4,5)1(6)7/h4,8-9,12H,3,5-7,10-11H2,1-2H3;2*(H,6,7)
InChIKeyMLAOWBVYBMTSOF-UHFFFAOYSA-N
XLogP3.33
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine
CID 97466920
3-(Piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467024
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118742495
N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118743447
N-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118743784
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
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118744182
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
7-(Thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745434
N-methyl-N-[[7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745921
3-(Piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746178
4-[[7-(Thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746179

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746412) is N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)Cc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MLAOWBVYBMTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S.2C2HF3O2/c1-17(2)11-14-9-16-15-3-5-18(6-7-19(14)15)10-13-4-8-20-12-13;2*3-2(4,5)1(6)7/h4,8-9,12H,3,5-7,10-11H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).