methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate

C20H22N2O4S — CID 166248094

IUPACmethyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](C(=O)Nc2ccc(SCc3cccnc3)cc2)C[C@H]1C
InChIInChI=1S/C20H22N2O4S/c1-13-10-17(26-18(13)20(24)25-2)19(23)22-15-5-7-16(8-6-15)27-12-14-4-3-9-21-11-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,22,23)/t13-,17-,18-/m1/s1
InChIKeyCBEMQURNIWTIMC-FSPWUOQZSA-N
MW386.47 g/mol
LogP3.28
Rot. Bonds6

About methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate

methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate (PubChem CID 166248094) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate
PubChem CID166248094
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](C(=O)Nc2ccc(SCc3cccnc3)cc2)C[C@H]1C
InChIInChI=1S/C20H22N2O4S/c1-13-10-17(26-18(13)20(24)25-2)19(23)22-15-5-7-16(8-6-15)27-12-14-4-3-9-21-11-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,22,23)/t13-,17-,18-/m1/s1
InChIKeyCBEMQURNIWTIMC-FSPWUOQZSA-N
XLogP3.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate with MolForge

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Related Compounds

4-hydroxy-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 119838684
1,1-dioxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thiolane-3-carboxamide
CID 55468735
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24597293
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17423774

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate (CID 166248094) is methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](C(=O)Nc2ccc(SCc3cccnc3)cc2)C[C@H]1C.
What is the InChIKey of methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate?
The InChIKey is CBEMQURNIWTIMC-FSPWUOQZSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-10-17(26-18(13)20(24)25-2)19(23)22-15-5-7-16(8-6-15)27-12-14-4-3-9-21-11-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,22,23)/t13-,17-,18-/m1/s1.
What are the key properties of methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate?
methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate is sourced from PubChem (CID 166248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).