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

C25H34N2O4S — CID 93168494

IUPACN-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
SMILESCOCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C25H34N2O4S/c1-17-7-8-21(18(2)13-17)31-15-20-19-10-12-32-22(19)9-11-26(20)23(28)14-27(25(3,4)5)24(29)16-30-6/h7-8,10,12-13,20H,9,11,14-16H2,1-6H3/t20-/m1/s1
InChIKeyAEVNMFXUYLLXAM-HXUWFJFHSA-N
MW458.62 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 93168494) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID93168494
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-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
SMILESCOCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C25H34N2O4S/c1-17-7-8-21(18(2)13-17)31-15-20-19-10-12-32-22(19)9-11-26(20)23(28)14-27(25(3,4)5)24(29)16-30-6/h7-8,10,12-13,20H,9,11,14-16H2,1-6H3/t20-/m1/s1
InChIKeyAEVNMFXUYLLXAM-HXUWFJFHSA-N
XLogP4.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-tert-butyl-2-methoxy-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 46011544
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methoxyacetamide
CID 46011099
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
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-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide
CID 93168680
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-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93168548
N-tert-butyl-2-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 46010607
N-cyclopropyl-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 46011111
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
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-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AEVNMFXUYLLXAM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-17-7-8-21(18(2)13-17)31-15-20-19-10-12-32-22(19)9-11-26(20)23(28)14-27(25(3,4)5)24(29)16-30-6/h7-8,10,12-13,20H,9,11,14-16H2,1-6H3/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93168494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).