2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide

C22H35N3O4S2 — CID 143534476

IUPAC2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCOc1cc(C)c(S(=O)N2CCSCC2COCC(=O)N(C)C2CCN(C)C2)c(C)c1
InChIInChI=1S/C22H35N3O4S2/c1-16-10-20(28-5)11-17(2)22(16)31(27)25-8-9-30-15-19(25)13-29-14-21(26)24(4)18-6-7-23(3)12-18/h10-11,18-19H,6-9,12-15H2,1-5H3
InChIKeyBGXPJTOYBBNLQS-UHFFFAOYSA-N
MW469.67 g/mol
LogP1.93
Rot. Bonds8

About 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide

2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide (PubChem CID 143534476) has the molecular formula C22H35N3O4S2 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
PubChem CID143534476
Molecular FormulaC22H35N3O4S2
Molecular Weight469.67 g/mol
Exact Mass469.21
IUPAC Name2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCOc1cc(C)c(S(=O)N2CCSCC2COCC(=O)N(C)C2CCN(C)C2)c(C)c1
InChIInChI=1S/C22H35N3O4S2/c1-16-10-20(28-5)11-17(2)22(16)31(27)25-8-9-30-15-19(25)13-29-14-21(26)24(4)18-6-7-23(3)12-18/h10-11,18-19H,6-9,12-15H2,1-5H3
InChIKeyBGXPJTOYBBNLQS-UHFFFAOYSA-N
XLogP1.93
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide (CID 143534476) is 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide is COc1cc(C)c(S(=O)N2CCSCC2COCC(=O)N(C)C2CCN(C)C2)c(C)c1.
What is the InChIKey of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The InChIKey is BGXPJTOYBBNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S2/c1-16-10-20(28-5)11-17(2)22(16)31(27)25-8-9-30-15-19(25)13-29-14-21(26)24(4)18-6-7-23(3)12-18/h10-11,18-19H,6-9,12-15H2,1-5H3.
What are the key properties of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide has a molecular weight of 469.67 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 143534476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).