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

C29H34N2O3S — CID 93169205

IUPACN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-4-22(3)31(28(32)18-23-8-6-5-7-9-23)19-29(33)30-16-14-27-25(15-17-35-27)26(30)20-34-24-12-10-21(2)11-13-24/h5-13,15,17,22,26H,4,14,16,18-20H2,1-3H3/t22-,26+/m0/s1
InChIKeyDLQSVGJLOIZOKY-BKMJKUGQSA-N
MW490.67 g/mol
LogP5.43
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 93169205) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
PubChem CID93169205
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-4-22(3)31(28(32)18-23-8-6-5-7-9-23)19-29(33)30-16-14-27-25(15-17-35-27)26(30)20-34-24-12-10-21(2)11-13-24/h5-13,15,17,22,26H,4,14,16,18-20H2,1-3H3/t22-,26+/m0/s1
InChIKeyDLQSVGJLOIZOKY-BKMJKUGQSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 93169185
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 93169175
N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011877
N-butan-2-yl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46010948
N-butan-2-yl-2-methyl-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 46011281
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-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93169170
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93169171
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 93169684
N-butan-2-yl-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 46011280
1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93171990
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (CID 93169205) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is DLQSVGJLOIZOKY-BKMJKUGQSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-4-22(3)31(28(32)18-23-8-6-5-7-9-23)19-29(33)30-16-14-27-25(15-17-35-27)26(30)20-34-24-12-10-21(2)11-13-24/h5-13,15,17,22,26H,4,14,16,18-20H2,1-3H3/t22-,26+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 490.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 93169205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).