2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C25H27FN6O2S — CID 172532182

IUPAC2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOCCn1cc(-c2ccc(C(=O)N(c3nccc4scc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C25H27FN6O2S/c1-16-15-35-22-7-9-28-24(23(16)22)32(18-4-3-8-27-13-18)25(33)19-6-5-17(12-20(19)26)21-14-31(30-29-21)10-11-34-2/h5-7,9,12,14-15,18,27H,3-4,8,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyYKLVQVLYPAFWJD-GOSISDBHSA-N
MW494.60 g/mol
LogP4.05
Rot. Bonds7

About 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532182) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532182
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOCCn1cc(-c2ccc(C(=O)N(c3nccc4scc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C25H27FN6O2S/c1-16-15-35-22-7-9-28-24(23(16)22)32(18-4-3-8-27-13-18)25(33)19-6-5-17(12-20(19)26)21-14-31(30-29-21)10-11-34-2/h5-7,9,12,14-15,18,27H,3-4,8,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyYKLVQVLYPAFWJD-GOSISDBHSA-N
XLogP4.05
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
CID 172533451
2-fluoro-N-(3-methylthieno[3,2-c]pyridin-4-yl)-4-(4-methyltriazol-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532163
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
N-(2-bromothieno[3,2-c]pyridin-4-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533626
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172532266
N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532031
N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533643
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533507
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532182) is 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is COCCn1cc(-c2ccc(C(=O)N(c3nccc4scc(C)c34)[C@@H]3CCCNC3)c(F)c2)nn1.
What is the InChIKey of 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is YKLVQVLYPAFWJD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-16-15-35-22-7-9-28-24(23(16)22)32(18-4-3-8-27-13-18)25(33)19-6-5-17(12-20(19)26)21-14-31(30-29-21)10-11-34-2/h5-7,9,12,14-15,18,27H,3-4,8,10-11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(2-methoxyethyl)triazol-4-yl]-N-(3-methylthieno[3,2-c]pyridin-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).