N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid

C16H17F3N2O3S — CID 172894876

IUPACN-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(CNC(=O)c2cccc3sccc23)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2OS.C2HF3O2/c1-14(7-15-8-14)9-16-13(17)11-3-2-4-12-10(11)5-6-18-12;3-2(4,5)1(6)7/h2-6,15H,7-9H2,1H3,(H,16,17);(H,6,7)
InChIKeyHOPDAINGKSWTEJ-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.87
Rot. Bonds3

About N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172894876) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172894876
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC NameN-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(CNC(=O)c2cccc3sccc23)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2OS.C2HF3O2/c1-14(7-15-8-14)9-16-13(17)11-3-2-4-12-10(11)5-6-18-12;3-2(4,5)1(6)7/h2-6,15H,7-9H2,1H3,(H,16,17);(H,6,7)
InChIKeyHOPDAINGKSWTEJ-UHFFFAOYSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-benzothiophene-4-carboxamide
CID 53397320
2,3-dihydroxy-N-[(3-methylpiperidin-3-yl)methyl]benzamide
CID 114345124
2-fluoro-N-[(1-methylcyclopropyl)methyl]-3-(trifluoromethyl)benzamide
CID 103738888
2-fluoro-3-methyl-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103765513
CID 89318726
CID 89318726
3-hydroxy-2-methyl-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103873632
2-fluoro-3-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 80710754
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-benzothiophene-3-carboxamide
CID 115271314
3-chloro-N-[(3-hydroxyazetidin-3-yl)methyl]-2-methylbenzamide
CID 114189517
N-[(1-methylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558596
5-fluoro-2-hydroxy-N-[(3-methylpyrrolidin-3-yl)methyl]benzamide
CID 114217968
N-[(3-methyloxetan-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558787

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid (CID 172894876) is N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid is CC1(CNC(=O)c2cccc3sccc23)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HOPDAINGKSWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS.C2HF3O2/c1-14(7-15-8-14)9-16-13(17)11-3-2-4-12-10(11)5-6-18-12;3-2(4,5)1(6)7/h2-6,15H,7-9H2,1H3,(H,16,17);(H,6,7).
What are the key properties of N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 374.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylazetidin-3-yl)methyl]-1-benzothiophene-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).