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

C17H22F3N5O3S — CID 155839842

IUPAC2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nnc(N2Cc3cncn3CC(COCC3CC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS.C2HF3O2/c1-11-17-18-15(22-11)19-5-13(9-21-8-12-2-3-12)6-20-10-16-4-14(20)7-19;3-2(4,5)1(6)7/h4,10,12-13H,2-3,5-9H2,1H3;(H,6,7)
InChIKeyWAKAREUPFQEHJJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.74
Rot. Bonds5

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

2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 155839842) has the molecular formula C17H22F3N5O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID155839842
Molecular FormulaC17H22F3N5O3S
Molecular Weight433.46 g/mol
Exact Mass433.14
IUPAC Name2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nnc(N2Cc3cncn3CC(COCC3CC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS.C2HF3O2/c1-11-17-18-15(22-11)19-5-13(9-21-8-12-2-3-12)6-20-10-16-4-14(20)7-19;3-2(4,5)1(6)7/h4,10,12-13H,2-3,5-9H2,1H3;(H,6,7)
InChIKeyWAKAREUPFQEHJJ-UHFFFAOYSA-N
XLogP2.74
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155825644
6-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155837746
5-[[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155838315
7-(Oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155854106
2-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole
CID 97483766
2-[(6R)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole
CID 97483767
2-[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole
CID 131660712

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 155839842) is 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is Cc1nnc(N2Cc3cncn3CC(COCC3CC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WAKAREUPFQEHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS.C2HF3O2/c1-11-17-18-15(22-11)19-5-13(9-21-8-12-2-3-12)6-20-10-16-4-14(20)7-19;3-2(4,5)1(6)7/h4,10,12-13H,2-3,5-9H2,1H3;(H,6,7).
What are the key properties of 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 433.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).