(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide

C28H38N2O3S — CID 11627170

About (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide

(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide (PubChem CID 11627170) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide
• PubChem CID: 11627170
• Molecular Formula: C28H38N2O3S
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.26
• IUPAC Name: (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide
• SMILES: CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CS1=O
• InChI: InChI=1S/C28H38N2O3S/c1-19(2)25(29-27(32)26-14-21-8-5-6-9-22(21)18-34(26)33)17-30-13-12-28(4,20(3)16-30)23-10-7-11-24(31)15-23/h5-11,15,19-20,25-26,31H,12-14,16-18H2,1-4H3,(H,29,32)/t20-,25+,26+,28+,34?/m0/s1
• InChIKey: KMCLBCFKLASSDM-MLXLJTGXSA-N
• XLogP: 4.01
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide (CID 11627170) is (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CS1=O.

What is the InChIKey of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide?

The InChIKey is KMCLBCFKLASSDM-MLXLJTGXSA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-19(2)25(29-27(32)26-14-21-8-5-6-9-22(21)18-34(26)33)17-30-13-12-28(4,20(3)16-30)23-10-7-11-24(31)15-23/h5-11,15,19-20,25-26,31H,12-14,16-18H2,1-4H3,(H,29,32)/t20-,25+,26+,28+,34?/m0/s1.

What are the key properties of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide?

(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide has a molecular weight of 482.69 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-oxo-3,4-dihydro-1H-isothiochromene-3-carboxamide is sourced from PubChem (CID 11627170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).