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

C29H33FN2O3S — CID 93169476

IUPAC4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CCC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O3S/c1-20(2)12-15-31(29(34)22-6-8-23(30)9-7-22)18-28(33)32-16-13-27-25(14-17-36-27)26(32)19-35-24-10-4-21(3)5-11-24/h4-11,14,17,20,26H,12-13,15-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyNNOXNZSODOQNFD-AREMUKBSSA-N
MW508.66 g/mol
LogP5.89
Rot. Bonds9

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

4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93169476) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93169476
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CCC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O3S/c1-20(2)12-15-31(29(34)22-6-8-23(30)9-7-22)18-28(33)32-16-13-27-25(14-17-36-27)26(32)19-35-24-10-4-21(3)5-11-24/h4-11,14,17,20,26H,12-13,15-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyNNOXNZSODOQNFD-AREMUKBSSA-N
XLogP5.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011600
2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 93170969
2-methyl-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011604
2-methyl-N-(3-methylbutyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169503
3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169504
3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46011419
N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 98276391
N-cyclopropyl-4-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011481
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-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167055
3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93169019
N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
CID 93170384

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93169476) is 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CCC(C)C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is NNOXNZSODOQNFD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-20(2)12-15-31(29(34)22-6-8-23(30)9-7-22)18-28(33)32-16-13-27-25(14-17-36-27)26(32)19-35-24-10-4-21(3)5-11-24/h4-11,14,17,20,26H,12-13,15-16,18-19H2,1-3H3/t26-/m1/s1.
What are the key properties of 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93169476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).