2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid

C21H21N3O5S — CID 167787064

IUPAC2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)Nc2ncc(-c3ccccc3)s2)cc1OC
InChIInChI=1S/C21H21N3O5S/c1-28-16-9-8-14(10-17(16)29-2)12-24(13-19(25)26)21(27)23-20-22-11-18(30-20)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyQUTUDDXKTFFOQD-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.95
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid

2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid (PubChem CID 167787064) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
PubChem CID167787064
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)Nc2ncc(-c3ccccc3)s2)cc1OC
InChIInChI=1S/C21H21N3O5S/c1-28-16-9-8-14(10-17(16)29-2)12-24(13-19(25)26)21(27)23-20-22-11-18(30-20)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyQUTUDDXKTFFOQD-UHFFFAOYSA-N
XLogP3.95
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid (CID 167787064) is 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid is COc1ccc(CN(CC(=O)O)C(=O)Nc2ncc(-c3ccccc3)s2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid?
The InChIKey is QUTUDDXKTFFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-16-9-8-14(10-17(16)29-2)12-24(13-19(25)26)21(27)23-20-22-11-18(30-20)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid?
2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 167787064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).