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

C15H25F3N4O4S — CID 155838979

IUPACN,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-4-9-20(18,19)16-6-5-13-14-10-12(11-15(2)3)17(13)8-7-16;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyUMYCOTONFGTXLL-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.18
Rot. Bonds5

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

N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155838979) has the molecular formula C15H25F3N4O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155838979
Molecular FormulaC15H25F3N4O4S
Molecular Weight414.45 g/mol
Exact Mass414.15
IUPAC NameN,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-4-9-20(18,19)16-6-5-13-14-10-12(11-15(2)3)17(13)8-7-16;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyUMYCOTONFGTXLL-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
8-[(2,2,2-trifluoroethyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56882394
1-(7-butylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155825250
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826694
N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155827615
N-ethyl-N-[(7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 155831126
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832824
1-(7-cyclopropylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155839945
N-[(7-cyclopropylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]-N-ethylethanamine;2,2,2-trifluoroacetic acid
CID 155840354
7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155846890
N-methyl-N-[(7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155846905
5-Cyclopropylsulfonyl-3-(imidazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857055

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid (CID 155838979) is N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UMYCOTONFGTXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S.C2HF3O2/c1-4-9-20(18,19)16-6-5-13-14-10-12(11-15(2)3)17(13)8-7-16;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 1.18, 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-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).