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

C23H28N4O5S — CID 89049367

IUPAC5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESC#CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N(C)CCOC)n2)c(C(=O)O)c1
InChIInChI=1S/C23H28N4O5S/c1-5-23(2)15-32-11-9-27(23)13-16-6-7-18(17(12-16)21(29)30)24-20(28)19-14-33-22(25-19)26(3)8-10-31-4/h1,6-7,12,14H,8-11,13,15H2,2-4H3,(H,24,28)(H,29,30)
InChIKeyWPIZVUHTYANWTN-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.40
Rot. Bonds9

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

5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 89049367) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID89049367
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESC#CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N(C)CCOC)n2)c(C(=O)O)c1
InChIInChI=1S/C23H28N4O5S/c1-5-23(2)15-32-11-9-27(23)13-16-6-7-18(17(12-16)21(29)30)24-20(28)19-14-33-22(25-19)26(3)8-10-31-4/h1,6-7,12,14H,8-11,13,15H2,2-4H3,(H,24,28)(H,29,30)
InChIKeyWPIZVUHTYANWTN-UHFFFAOYSA-N
XLogP2.40
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 70955482
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 70955481
methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 70955367
N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carboxamide
CID 70956699
methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate
CID 89135944
2-[2-methoxyethyl(methyl)amino]-N-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955193
5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide
CID 70870032
2-[2-methoxyethyl(methyl)amino]-N-[2-(oxan-4-ylcarbamoyl)-4-(3-phenylmethoxypropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 67528539
N-[2-(2-methoxyethylcarbamoyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-4-carboxamide
CID 70956702
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 70955434
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
CID 70955424
2-[2-methoxyethyl(methyl)amino]-N-[2-(3-methoxypropylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 143796966

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 89049367) is 5-[(3-ethynyl-3-methylmorpholin-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-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid is C#CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N(C)CCOC)n2)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is WPIZVUHTYANWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-5-23(2)15-32-11-9-27(23)13-16-6-7-18(17(12-16)21(29)30)24-20(28)19-14-33-22(25-19)26(3)8-10-31-4/h1,6-7,12,14H,8-11,13,15H2,2-4H3,(H,24,28)(H,29,30).
What are the key properties of 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 89049367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).