N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C20H26F3N3O4S — CID 155826981

IUPACN,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3cccn3CC(OCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3;3-2(4,5)1(6)7/h4-8,16H,9-13H2,1-3H3;(H,6,7)
InChIKeyYTJGRBITLYQNBR-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.98
Rot. Bonds5

About N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155826981) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155826981
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC NameN,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2Cc3cccn3CC(OCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3;3-2(4,5)1(6)7/h4-8,16H,9-13H2,1-3H3;(H,6,7)
InChIKeyYTJGRBITLYQNBR-UHFFFAOYSA-N
XLogP2.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155826981) is N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2Cc3cccn3CC(OCC(=O)N(C)C)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YTJGRBITLYQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C2HF3O2/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3;3-2(4,5)1(6)7/h4-8,16H,9-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).