5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid

C22H30N4O5S — CID 70955482

IUPAC5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(CN3CCOCC3(C)C)cc2C(=O)O)cs1
InChIInChI=1S/C22H30N4O5S/c1-22(2)14-31-10-8-26(22)12-15-5-6-17(16(11-15)20(28)29)23-19(27)18-13-32-21(24-18)25(3)7-9-30-4/h5-6,11,13H,7-10,12,14H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyJFSSCWFCJIQYMI-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.79
Rot. Bonds9

About 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 70955482) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID70955482
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCOCCN(C)c1nc(C(=O)Nc2ccc(CN3CCOCC3(C)C)cc2C(=O)O)cs1
InChIInChI=1S/C22H30N4O5S/c1-22(2)14-31-10-8-26(22)12-15-5-6-17(16(11-15)20(28)29)23-19(27)18-13-32-21(24-18)25(3)7-9-30-4/h5-6,11,13H,7-10,12,14H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyJFSSCWFCJIQYMI-UHFFFAOYSA-N
XLogP2.79
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 70955482) is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid is COCCN(C)c1nc(C(=O)Nc2ccc(CN3CCOCC3(C)C)cc2C(=O)O)cs1.
What is the InChIKey of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is JFSSCWFCJIQYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-22(2)14-31-10-8-26(22)12-15-5-6-17(16(11-15)20(28)29)23-19(27)18-13-32-21(24-18)25(3)7-9-30-4/h5-6,11,13H,7-10,12,14H2,1-4H3,(H,23,27)(H,28,29).
What are the key properties of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 462.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 70955482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).