N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide

C26H36N2O3S — CID 93168471

IUPACN-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)C(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C26H36N2O3S/c1-17(2)25(30)28(26(5,6)7)15-24(29)27-12-10-23-20(11-13-32-23)21(27)16-31-22-9-8-18(3)14-19(22)4/h8-9,11,13-14,17,21H,10,12,15-16H2,1-7H3/t21-/m0/s1
InChIKeyNXAIKJOFJHMKDS-NRFANRHFSA-N
MW456.65 g/mol
LogP5.15
Rot. Bonds6

About N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide

N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide (PubChem CID 93168471) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
PubChem CID93168471
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameN-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)C(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C26H36N2O3S/c1-17(2)25(30)28(26(5,6)7)15-24(29)27-12-10-23-20(11-13-32-23)21(27)16-31-22-9-8-18(3)14-19(22)4/h8-9,11,13-14,17,21H,10,12,15-16H2,1-7H3/t21-/m0/s1
InChIKeyNXAIKJOFJHMKDS-NRFANRHFSA-N
XLogP5.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087
N-tert-butyl-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
CID 93168494
1-tert-butyl-1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
CID 93171737
N-tert-butyl-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46011143
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93168511
1-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxypropyl(propyl)amino]ethanone
CID 46026956
3-tert-butyl-1-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
CID 46012595
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylacetamide
CID 93168349
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylbutyl)acetamide
CID 46011185
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]acetamide
CID 93168561
1-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
CID 93171729
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93168581

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide (CID 93168471) is N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide is Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)C(C)C)C(C)(C)C)c(C)c1.
What is the InChIKey of N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is NXAIKJOFJHMKDS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-17(2)25(30)28(26(5,6)7)15-24(29)27-12-10-23-20(11-13-32-23)21(27)16-31-22-9-8-18(3)14-19(22)4/h8-9,11,13-14,17,21H,10,12,15-16H2,1-7H3/t21-/m0/s1.
What are the key properties of N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide?
N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 456.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 93168471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).