1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H23F3N4O4S2 — CID 118744111

IUPAC1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CN3CCCC3)c2C1
InChIInChI=1S/C16H22N4O2S2.C2HF3O2/c21-24(22,16-5-3-10-23-16)20-9-4-8-19-13-17-14(15(19)12-20)11-18-6-1-2-7-18;3-2(4,5)1(6)7/h3,5,10,13H,1-2,4,6-9,11-12H2;(H,6,7)
InChIKeyWUWDXOIWDRLLJC-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.77
Rot. Bonds4

About 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744111) has the molecular formula C18H23F3N4O4S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744111
Molecular FormulaC18H23F3N4O4S2
Molecular Weight480.53 g/mol
Exact Mass480.11
IUPAC Name1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CN3CCCC3)c2C1
InChIInChI=1S/C16H22N4O2S2.C2HF3O2/c21-24(22,16-5-3-10-23-16)20-9-4-8-19-13-17-14(15(19)12-20)11-18-6-1-2-7-18;3-2(4,5)1(6)7/h3,5,10,13H,1-2,4,6-9,11-12H2;(H,6,7)
InChIKeyWUWDXOIWDRLLJC-UHFFFAOYSA-N
XLogP2.77
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CN3CCCC3)c2C1.
What is the InChIKey of 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WUWDXOIWDRLLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2.C2HF3O2/c21-24(22,16-5-3-10-23-16)20-9-4-8-19-13-17-14(15(19)12-20)11-18-6-1-2-7-18;3-2(4,5)1(6)7/h3,5,10,13H,1-2,4,6-9,11-12H2;(H,6,7).
What are the key properties of 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 480.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).