2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide

C22H31N3O3S — CID 46008701

IUPAC2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1cccc(OCc2nc(CN(CCN3CCOCC3)C(=O)C(C)C)cs2)c1
InChIInChI=1S/C22H31N3O3S/c1-17(2)22(26)25(8-7-24-9-11-27-12-10-24)14-19-16-29-21(23-19)15-28-20-6-4-5-18(3)13-20/h4-6,13,16-17H,7-12,14-15H2,1-3H3
InChIKeyAQJQBDODFALIPW-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.35
Rot. Bonds9

About 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide

2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 46008701) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID46008701
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1cccc(OCc2nc(CN(CCN3CCOCC3)C(=O)C(C)C)cs2)c1
InChIInChI=1S/C22H31N3O3S/c1-17(2)22(26)25(8-7-24-9-11-27-12-10-24)14-19-16-29-21(23-19)15-28-20-6-4-5-18(3)13-20/h4-6,13,16-17H,7-12,14-15H2,1-3H3
InChIKeyAQJQBDODFALIPW-UHFFFAOYSA-N
XLogP3.35
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide (CID 46008701) is 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide is Cc1cccc(OCc2nc(CN(CCN3CCOCC3)C(=O)C(C)C)cs2)c1.
What is the InChIKey of 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is AQJQBDODFALIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17(2)22(26)25(8-7-24-9-11-27-12-10-24)14-19-16-29-21(23-19)15-28-20-6-4-5-18(3)13-20/h4-6,13,16-17H,7-12,14-15H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide?
2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 417.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 46008701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).