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

C16H21F3N4O4S2 — CID 118744182

IUPACN-[[7-(thiophen-3-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(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S2.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7-8,11,16H,2,4-6,9-10H2,1H3;(H,6,7)
InChIKeyVQQJPWVWQUCKJV-UHFFFAOYSA-N
MW454.50 g/mol
LogP1.69
Rot. Bonds5

About 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

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 (PubChem CID 118744182) has the molecular formula C16H21F3N4O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118744182
Molecular FormulaC16H21F3N4O4S2
Molecular Weight454.50 g/mol
Exact Mass454.10
IUPAC NameN-[[7-(thiophen-3-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(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S2.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7-8,11,16H,2,4-6,9-10H2,1H3;(H,6,7)
InChIKeyVQQJPWVWQUCKJV-UHFFFAOYSA-N
XLogP1.69
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NCc1cnc2n1CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VQQJPWVWQUCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7-8,11,16H,2,4-6,9-10H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 454.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).