N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid

C21H22F3N5O3S — CID 67622230

IUPACN-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc2sc(C)c(CCN(C)Cc3ncc(C#N)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5OS.C2HF3O2/c1-12-16(6-7-24(3)11-19-21-10-15(9-20)23-19)17-8-14(22-13(2)25)4-5-18(17)26-12;3-2(4,5)1(6)7/h4-5,8,10H,6-7,11H2,1-3H3,(H,21,23)(H,22,25);(H,6,7)
InChIKeyFHEVROGDVXDLSB-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.07
Rot. Bonds6

About N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid

N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67622230) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67622230
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc2sc(C)c(CCN(C)Cc3ncc(C#N)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5OS.C2HF3O2/c1-12-16(6-7-24(3)11-19-21-10-15(9-20)23-19)17-8-14(22-13(2)25)4-5-18(17)26-12;3-2(4,5)1(6)7/h4-5,8,10H,6-7,11H2,1-3H3,(H,21,23)(H,22,25);(H,6,7)
InChIKeyFHEVROGDVXDLSB-UHFFFAOYSA-N
XLogP4.07
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid (CID 67622230) is N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc2sc(C)c(CCN(C)Cc3ncc(C#N)[nH]3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHEVROGDVXDLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C2HF3O2/c1-12-16(6-7-24(3)11-19-21-10-15(9-20)23-19)17-8-14(22-13(2)25)4-5-18(17)26-12;3-2(4,5)1(6)7/h4-5,8,10H,6-7,11H2,1-3H3,(H,21,23)(H,22,25);(H,6,7).
What are the key properties of N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5-cyano-1H-imidazol-2-yl)methyl-methylamino]ethyl]-2-methyl-1-benzothiophen-5-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67622230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).