N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C27H30N2O3S — CID 93169151

IUPACN-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H30N2O3S/c1-19(2)29(27(31)21-7-5-4-6-8-21)17-26(30)28-15-13-25-23(14-16-33-25)24(28)18-32-22-11-9-20(3)10-12-22/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyJRHUEDBXRDMJJT-DEOSSOPVSA-N
MW462.62 g/mol
LogP5.11
Rot. Bonds7

About N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 93169151) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID93169151
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H30N2O3S/c1-19(2)29(27(31)21-7-5-4-6-8-21)17-26(30)28-15-13-25-23(14-16-33-25)24(28)18-32-22-11-9-20(3)10-12-22/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyJRHUEDBXRDMJJT-DEOSSOPVSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 93166177
N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 46011454
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93168791
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 93167582
N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 93167956
N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42837779
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 46010132
N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 93169148
N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 46011465
3-methyl-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 93169147
3-fluoro-N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 46012102
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 93166223

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 93169151) is N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is JRHUEDBXRDMJJT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19(2)29(27(31)21-7-5-4-6-8-21)17-26(30)28-15-13-25-23(14-16-33-25)24(28)18-32-22-11-9-20(3)10-12-22/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 462.62 g/mol, XLogP of 5.11, 7 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-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 93169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).