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

C29H29N3O4S — CID 23989946

IUPAC2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1ccccc1-c1csc(N(CCc2ccccc2)Cc2ccc(C(=O)N(C)CC(=O)O)cc2)n1
InChIInChI=1S/C29H29N3O4S/c1-31(19-27(33)34)28(35)23-14-12-22(13-15-23)18-32(17-16-21-8-4-3-5-9-21)29-30-25(20-37-29)24-10-6-7-11-26(24)36-2/h3-15,20H,16-19H2,1-2H3,(H,33,34)
InChIKeyZRYDYFXFCNWGIC-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.22
Rot. Bonds11

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

2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid (PubChem CID 23989946) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
PubChem CID23989946
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1ccccc1-c1csc(N(CCc2ccccc2)Cc2ccc(C(=O)N(C)CC(=O)O)cc2)n1
InChIInChI=1S/C29H29N3O4S/c1-31(19-27(33)34)28(35)23-14-12-22(13-15-23)18-32(17-16-21-8-4-3-5-9-21)29-30-25(20-37-29)24-10-6-7-11-26(24)36-2/h3-15,20H,16-19H2,1-2H3,(H,33,34)
InChIKeyZRYDYFXFCNWGIC-UHFFFAOYSA-N
XLogP5.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
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-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 11692060
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
CID 23847494
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
CID 11504113
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)pyridine-4-carboxamide
CID 1138551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid (CID 23989946) is 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid is COc1ccccc1-c1csc(N(CCc2ccccc2)Cc2ccc(C(=O)N(C)CC(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is ZRYDYFXFCNWGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-31(19-27(33)34)28(35)23-14-12-22(13-15-23)18-32(17-16-21-8-4-3-5-9-21)29-30-25(20-37-29)24-10-6-7-11-26(24)36-2/h3-15,20H,16-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid?
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 515.64 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 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]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 23989946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).