4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C17H21F3N4O5S2 — CID 155831348

IUPAC4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2CN(S(=O)(=O)C3CC3)Cc3ccnn3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O3S2.C2HF3O2/c1-11-17-12(10-23-11)9-22-14-7-18(24(20,21)15-2-3-15)6-13-4-5-16-19(13)8-14;3-2(4,5)1(6)7/h4-5,10,14-15H,2-3,6-9H2,1H3;(H,6,7)
InChIKeyJZVQNMXSTVYXDC-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.17
Rot. Bonds5

About 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155831348) has the molecular formula C17H21F3N4O5S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155831348
Molecular FormulaC17H21F3N4O5S2
Molecular Weight482.51 g/mol
Exact Mass482.09
IUPAC Name4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2CN(S(=O)(=O)C3CC3)Cc3ccnn3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O3S2.C2HF3O2/c1-11-17-12(10-23-11)9-22-14-7-18(24(20,21)15-2-3-15)6-13-4-5-16-19(13)8-14;3-2(4,5)1(6)7/h4-5,10,14-15H,2-3,6-9H2,1H3;(H,6,7)
InChIKeyJZVQNMXSTVYXDC-UHFFFAOYSA-N
XLogP2.17
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole
CID 131655530
4-[(5-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155832867
(3-methylfuran-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 133140267
5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155851828
5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844173
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171695103
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083
2-cyclopropylsulfonyl-8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155863273
4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155865599
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693428

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155831348) is 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(COC2CN(S(=O)(=O)C3CC3)Cc3ccnn3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is JZVQNMXSTVYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2.C2HF3O2/c1-11-17-12(10-23-11)9-22-14-7-18(24(20,21)15-2-3-15)6-13-4-5-16-19(13)8-14;3-2(4,5)1(6)7/h4-5,10,14-15H,2-3,6-9H2,1H3;(H,6,7).
What are the key properties of 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 482.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).