(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide

C26H31ClN4O6S2 — CID 152846839

IUPAC(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide
SMILESCOc1ccc([C@@H](O)C(=O)N(CCCc2cccc(Cl)c2)Cc2nc(C(=O)CS(=O)(=O)N(C)C)c(C)s2)cn1
InChIInChI=1S/C26H31ClN4O6S2/c1-17-24(21(32)16-39(35,36)30(2)3)29-23(38-17)15-31(12-6-8-18-7-5-9-20(27)13-18)26(34)25(33)19-10-11-22(37-4)28-14-19/h5,7,9-11,13-14,25,33H,6,8,12,15-16H2,1-4H3/t25-/m1/s1
InChIKeyTUHQOFZWUSBDCM-RUZDIDTESA-N
MW595.14 g/mol
LogP3.28
Rot. Bonds13

About (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide

(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 152846839) has the molecular formula C26H31ClN4O6S2 and a molecular weight of 595.14 g/mol. Its IUPAC name is (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

Compound Name(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide
PubChem CID152846839
Molecular FormulaC26H31ClN4O6S2
Molecular Weight595.14 g/mol
Exact Mass594.14
IUPAC Name(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide
SMILESCOc1ccc([C@@H](O)C(=O)N(CCCc2cccc(Cl)c2)Cc2nc(C(=O)CS(=O)(=O)N(C)C)c(C)s2)cn1
InChIInChI=1S/C26H31ClN4O6S2/c1-17-24(21(32)16-39(35,36)30(2)3)29-23(38-17)15-31(12-6-8-18-7-5-9-20(27)13-18)26(34)25(33)19-10-11-22(37-4)28-14-19/h5,7,9-11,13-14,25,33H,6,8,12,15-16H2,1-4H3/t25-/m1/s1
InChIKeyTUHQOFZWUSBDCM-RUZDIDTESA-N
XLogP3.28
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide?
The IUPAC name of (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide (CID 152846839) is (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide.
What is the SMILES notation for (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide?
The canonical SMILES for (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide is COc1ccc([C@@H](O)C(=O)N(CCCc2cccc(Cl)c2)Cc2nc(C(=O)CS(=O)(=O)N(C)C)c(C)s2)cn1.
What is the InChIKey of (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide?
The InChIKey is TUHQOFZWUSBDCM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31ClN4O6S2/c1-17-24(21(32)16-39(35,36)30(2)3)29-23(38-17)15-31(12-6-8-18-7-5-9-20(27)13-18)26(34)25(33)19-10-11-22(37-4)28-14-19/h5,7,9-11,13-14,25,33H,6,8,12,15-16H2,1-4H3/t25-/m1/s1.
What are the key properties of (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide?
(2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 595.14 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(3-chlorophenyl)propyl]-N-[[4-[2-(dimethylsulfamoyl)acetyl]-5-methyl-1,3-thiazol-2-yl]methyl]-2-hydroxy-2-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 152846839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).