(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 118744805

IUPAC(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10,13H2,1H3;(H,6,7)
InChIKeyZYULWJZUATWXAR-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.18
Rot. Bonds3

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

(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744805) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118744805
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10,13H2,1H3;(H,6,7)
InChIKeyZYULWJZUATWXAR-UHFFFAOYSA-N
XLogP3.18
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
CID 97390178
Thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97390225
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
CID 97466952
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467011
(3-Methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467107
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118742495
1-[8-methyl-3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743049
1-[2-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118743636
1-[2-(diethylaminomethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118743650
1-[3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118743658
1-[2-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118744174

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 118744805) is (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCc2ncc(CN3CCCC3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZYULWJZUATWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-14-5-11-24-17(14)18(23)21-8-4-16-19-12-15(22(16)10-9-21)13-20-6-2-3-7-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10,13H2,1H3;(H,6,7).
What are the key properties of (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).