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

C18H22F6N4O6S2 — CID 118746809

IUPACN-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S2.2C2HF3O2/c1-22(19,20)16-8-13-14-10-17(9-12-4-2-7-21-12)5-3-6-18(14)11-15-13;2*3-2(4,5)1(6)7/h2,4,7,11,16H,3,5-6,8-10H2,1H3;2*(H,6,7)
InChIKeyKJINXJLNHJSOQG-UHFFFAOYSA-N
MW568.52 g/mol
LogP2.67
Rot. Bonds5

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

N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746809) has the molecular formula C18H22F6N4O6S2 and a molecular weight of 568.52 g/mol. Its IUPAC name is N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746809
Molecular FormulaC18H22F6N4O6S2
Molecular Weight568.52 g/mol
Exact Mass568.09
IUPAC NameN-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S2.2C2HF3O2/c1-22(19,20)16-8-13-14-10-17(9-12-4-2-7-21-12)5-3-6-18(14)11-15-13;2*3-2(4,5)1(6)7/h2,4,7,11,16H,3,5-6,8-10H2,1H3;2*(H,6,7)
InChIKeyKJINXJLNHJSOQG-UHFFFAOYSA-N
XLogP2.67
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467159
N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide
CID 97519517
1,1-Dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea
CID 97519537
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-[[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743693
1-(Pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744111
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
1-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118744953
1-[(5-Methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745371
1,1-Dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 118745784
1-(Pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746676
3-(Pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827800

Frequently Asked Questions

What is the IUPAC name of N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 118746809) is N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KJINXJLNHJSOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2.2C2HF3O2/c1-22(19,20)16-8-13-14-10-17(9-12-4-2-7-21-12)5-3-6-18(14)11-15-13;2*3-2(4,5)1(6)7/h2,4,7,11,16H,3,5-6,8-10H2,1H3;2*(H,6,7).
What are the key properties of N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).