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

C27H29FN2O3S — CID 93170748

IUPACN-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-2-14-29(26(31)17-20-6-4-3-5-7-20)18-27(32)30-15-12-25-23(13-16-34-25)24(30)19-33-22-10-8-21(28)9-11-22/h3-11,13,16,24H,2,12,14-15,17-19H2,1H3/t24-/m0/s1
InChIKeyQWJFWDVLVTYBJE-DEOSSOPVSA-N
MW480.61 g/mol
LogP4.87
Rot. Bonds9

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

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide (PubChem CID 93170748) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
PubChem CID93170748
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC NameN-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-2-14-29(26(31)17-20-6-4-3-5-7-20)18-27(32)30-15-12-25-23(13-16-34-25)24(30)19-33-22-10-8-21(28)9-11-22/h3-11,13,16,24H,2,12,14-15,17-19H2,1H3/t24-/m0/s1
InChIKeyQWJFWDVLVTYBJE-DEOSSOPVSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
CID 46012143
N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
CID 93170724
N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylacetamide
CID 93170897
N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 93170738
N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011602
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 93168455
N-(3-methoxypropyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-2-phenylacetamide
CID 93168859
N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylcyclopropanecarboxamide
CID 93168887
N-(cyclopropylmethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-2-phenylacetamide
CID 46011369
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
CID 93166308
2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 93169303
N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 93170710

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide?
The IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide (CID 93170748) is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide.
What is the SMILES notation for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide?
The canonical SMILES for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide?
The InChIKey is QWJFWDVLVTYBJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-2-14-29(26(31)17-20-6-4-3-5-7-20)18-27(32)30-15-12-25-23(13-16-34-25)24(30)19-33-22-10-8-21(28)9-11-22/h3-11,13,16,24H,2,12,14-15,17-19H2,1H3/t24-/m0/s1.
What are the key properties of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide?
N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide has a molecular weight of 480.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 93170748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).