N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide

C22H27FN2O3S — CID 46011680

IUPACN-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)C(C)=O
InChIInChI=1S/C22H27FN2O3S/c1-4-15(2)25(16(3)26)13-22(27)24-11-9-21-17(10-12-29-21)19(24)14-28-20-8-6-5-7-18(20)23/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3
InChIKeyXKIJOXATSKQTPY-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.04
Rot. Bonds7

About N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide

N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide (PubChem CID 46011680) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
PubChem CID46011680
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)C(C)=O
InChIInChI=1S/C22H27FN2O3S/c1-4-15(2)25(16(3)26)13-22(27)24-11-9-21-17(10-12-29-21)19(24)14-28-20-8-6-5-7-18(20)23/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3
InChIKeyXKIJOXATSKQTPY-UHFFFAOYSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide (CID 46011680) is N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)C(C)=O.
What is the InChIKey of N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is XKIJOXATSKQTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-4-15(2)25(16(3)26)13-22(27)24-11-9-21-17(10-12-29-21)19(24)14-28-20-8-6-5-7-18(20)23/h5-8,10,12,15,19H,4,9,11,13-14H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide?
N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 418.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 46011680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).