6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 155836801

IUPAC6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(C)s2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-12-3-4-14(20-12)9-17-7-13(11-19-2)8-18-6-5-16-15(18)10-17;3-2(4,5)1(6)7/h3-6,13H,7-11H2,1-2H3;(H,6,7)
InChIKeyPKONTTMPSNLEAM-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.16
Rot. Bonds4

About 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155836801) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155836801
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(C)s2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-12-3-4-14(20-12)9-17-7-13(11-19-2)8-18-6-5-16-15(18)10-17;3-2(4,5)1(6)7/h3-6,13H,7-11H2,1-2H3;(H,6,7)
InChIKeyPKONTTMPSNLEAM-UHFFFAOYSA-N
XLogP3.16
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 118740974
CID 118740974
CID 118746154
CID 118746154
CID 118746799
CID 118746799
CID 118743179
CID 118743179
CID 118743711
CID 118743711
CID 118743720
CID 118743720
CID 118746153
CID 118746153
CID 118746798
CID 118746798
CID 80996096
CID 80996096
CID 155826021
CID 155826021
CID 155826772
CID 155826772
CID 155827800
CID 155827800

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155836801) is 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COCC1CN(Cc2ccc(C)s2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is PKONTTMPSNLEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-12-3-4-14(20-12)9-17-7-13(11-19-2)8-18-6-5-16-15(18)10-17;3-2(4,5)1(6)7/h3-6,13H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).