7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide

C17H20F4N4OS — CID 175541102

IUPAC7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide
SMILESCN1CCC(Nc2cccc3c(C(F)C(F)F)c(C(N)=NO)sc23)C(F)C1
InChIInChI=1S/C17H20F4N4OS/c1-25-6-5-10(9(18)7-25)23-11-4-2-3-8-12(13(19)16(20)21)15(17(22)24-26)27-14(8)11/h2-4,9-10,13,16,23,26H,5-7H2,1H3,(H2,22,24)
InChIKeyNRSVCMAJTVDCAJ-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.73
Rot. Bonds5

About 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide

7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide (PubChem CID 175541102) has the molecular formula C17H20F4N4OS and a molecular weight of 404.43 g/mol. Its IUPAC name is 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound Name7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide
PubChem CID175541102
Molecular FormulaC17H20F4N4OS
Molecular Weight404.43 g/mol
Exact Mass404.13
IUPAC Name7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide
SMILESCN1CCC(Nc2cccc3c(C(F)C(F)F)c(C(N)=NO)sc23)C(F)C1
InChIInChI=1S/C17H20F4N4OS/c1-25-6-5-10(9(18)7-25)23-11-4-2-3-8-12(13(19)16(20)21)15(17(22)24-26)27-14(8)11/h2-4,9-10,13,16,23,26H,5-7H2,1H3,(H2,22,24)
InChIKeyNRSVCMAJTVDCAJ-UHFFFAOYSA-N
XLogP3.73
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide?
The IUPAC name of 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide (CID 175541102) is 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide?
The canonical SMILES for 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide is CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C(N)=NO)sc23)C(F)C1.
What is the InChIKey of 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide?
The InChIKey is NRSVCMAJTVDCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4OS/c1-25-6-5-10(9(18)7-25)23-11-4-2-3-8-12(13(19)16(20)21)15(17(22)24-26)27-14(8)11/h2-4,9-10,13,16,23,26H,5-7H2,1H3,(H2,22,24).
What are the key properties of 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide?
7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide has a molecular weight of 404.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 175541102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).