N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid

C15H25F3N4O4S — CID 118743096

IUPACN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17;3-2(4,5)1(6)7/h5-6,12H,4,7-11H2,1-3H3;(H,6,7)
InChIKeyJQMYBZJPHPAQKI-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.25
Rot. Bonds5

About N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743096) has the molecular formula C15H25F3N4O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118743096
Molecular FormulaC15H25F3N4O4S
Molecular Weight414.45 g/mol
Exact Mass414.15
IUPAC NameN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17;3-2(4,5)1(6)7/h5-6,12H,4,7-11H2,1-3H3;(H,6,7)
InChIKeyJQMYBZJPHPAQKI-UHFFFAOYSA-N
XLogP1.25
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid (CID 118743096) is N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JQMYBZJPHPAQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S.C2HF3O2/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17;3-2(4,5)1(6)7/h5-6,12H,4,7-11H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).