7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H22F3N5O2S — CID 155826664

IUPAC7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3ncc(Cn4cccn4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)13-20-8-5-17-18-11-15(22(17)10-9-20)12-21-7-2-6-19-21;3-2(4,5)1(6)7/h2-4,6-7,11H,5,8-10,12-13H2,1H3;(H,6,7)
InChIKeyUVTSIYJYCWSPPZ-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.19
Rot. Bonds4

About 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826664) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826664
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3ncc(Cn4cccn4)n3CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)13-20-8-5-17-18-11-15(22(17)10-9-20)12-21-7-2-6-19-21;3-2(4,5)1(6)7/h2-4,6-7,11H,5,8-10,12-13H2,1H3;(H,6,7)
InChIKeyUVTSIYJYCWSPPZ-UHFFFAOYSA-N
XLogP3.19
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-Methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467107
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118744384
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743711
8-[(5-Methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743720
1-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743758
N-[[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118743783
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744383
6-(Pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744387
1-[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118744889
7-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118745021
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

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826664) is 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCc3ncc(Cn4cccn4)n3CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is UVTSIYJYCWSPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S.C2HF3O2/c1-14-3-4-16(23-14)13-20-8-5-17-18-11-15(22(17)10-9-20)12-21-7-2-6-19-21;3-2(4,5)1(6)7/h2-4,6-7,11H,5,8-10,12-13H2,1H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 441.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).