2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid

C21H21N3O4S — CID 23792570

IUPAC2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
SMILESCOc1ccccc1-c1csc(N(C)Cc2ccc(C(=O)NCC(=O)O)cc2)n1
InChIInChI=1S/C21H21N3O4S/c1-24(12-14-7-9-15(10-8-14)20(27)22-11-19(25)26)21-23-17(13-29-21)16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyMQKMFKTZTSKGAA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.27
Rot. Bonds8

About 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid

2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 23792570) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
PubChem CID23792570
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
SMILESCOc1ccccc1-c1csc(N(C)Cc2ccc(C(=O)NCC(=O)O)cc2)n1
InChIInChI=1S/C21H21N3O4S/c1-24(12-14-7-9-15(10-8-14)20(27)22-11-19(25)26)21-23-17(13-29-21)16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyMQKMFKTZTSKGAA-UHFFFAOYSA-N
XLogP3.27
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
CID 23989946
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
CID 11555165
3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775816
N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 11692060
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
CID 11524783
2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23829277
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid (CID 23792570) is 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid is COc1ccccc1-c1csc(N(C)Cc2ccc(C(=O)NCC(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is MQKMFKTZTSKGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-24(12-14-7-9-15(10-8-14)20(27)22-11-19(25)26)21-23-17(13-29-21)16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 23792570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).