N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H21F3N4O5S — CID 118743683

IUPACN-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3S.C2HF3O2/c1-22(19,20)16-10-12-9-15-14-4-5-17(6-7-18(12)14)11-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8-9,16H,4-7,10-11H2,1H3;(H,6,7)
InChIKeyHGSPMUYSJWLAQL-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.22
Rot. Bonds5

About N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118743683) has the molecular formula C16H21F3N4O5S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118743683
Molecular FormulaC16H21F3N4O5S
Molecular Weight438.43 g/mol
Exact Mass438.12
IUPAC NameN-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3S.C2HF3O2/c1-22(19,20)16-10-12-9-15-14-4-5-17(6-7-18(12)14)11-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8-9,16H,4-7,10-11H2,1H3;(H,6,7)
InChIKeyHGSPMUYSJWLAQL-UHFFFAOYSA-N
XLogP1.22
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467160
1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 118742578
N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467162
7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
N-[[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843069
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827797
N-[[7-[[(3S)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467173
N-[[7-(pyridine-2-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97390230
1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155836587
1-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844851
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272

Frequently Asked Questions

What is the IUPAC name of N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 118743683) is N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCc1cnc2n1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGSPMUYSJWLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S.C2HF3O2/c1-22(19,20)16-10-12-9-15-14-4-5-17(6-7-18(12)14)11-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8-9,16H,4-7,10-11H2,1H3;(H,6,7).
What are the key properties of N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.43 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).