4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C19H25F3N4O3S — CID 118743596

IUPAC4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2Cc3nccn3CC(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13-19-16(12-23-13)8-20-6-15(11-22-10-14-2-3-14)7-21-5-4-18-17(21)9-20;3-2(4,5)1(6)7/h4-5,12,14-15H,2-3,6-11H2,1H3;(H,6,7)
InChIKeyKAURSVIDPMEKTC-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.34
Rot. Bonds6

About 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743596) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743596
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2Cc3nccn3CC(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-13-19-16(12-23-13)8-20-6-15(11-22-10-14-2-3-14)7-21-5-4-18-17(21)9-20;3-2(4,5)1(6)7/h4-5,12,14-15H,2-3,6-11H2,1H3;(H,6,7)
InChIKeyKAURSVIDPMEKTC-UHFFFAOYSA-N
XLogP3.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole
CID 118743597
4-[[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole
CID 118743603
4-[[6-(Ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole
CID 118743608
4-[[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 118746158
4-[[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743602
4-[[6-(Ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743607
6-[(2-Methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118744572
N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118744576
2-Methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746155
4-[[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746157
4-[[8-(2-Methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746534
4-[(8-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxymethyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746541

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743596) is 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2Cc3nccn3CC(COCC3CC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is KAURSVIDPMEKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-13-19-16(12-23-13)8-20-6-15(11-22-10-14-2-3-14)7-21-5-4-18-17(21)9-20;3-2(4,5)1(6)7/h4-5,12,14-15H,2-3,6-11H2,1H3;(H,6,7).
What are the key properties of 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).