3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

C29H27N3O6S — CID 87229992

IUPAC3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(COc2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C29H27N3O6S/c1-18-7-13-24(23(15-18)27(35)22-5-3-4-6-25(22)37-2)31-28(36)32-29-30-16-21(39-29)17-38-20-11-8-19(9-12-20)10-14-26(33)34/h3-9,11-13,15-16H,10,14,17H2,1-2H3,(H,33,34)(H2,30,31,32,36)
InChIKeyKDKSDOBYVKKTMJ-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.93
Rot. Bonds11

About 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 87229992) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID87229992
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(COc2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C29H27N3O6S/c1-18-7-13-24(23(15-18)27(35)22-5-3-4-6-25(22)37-2)31-28(36)32-29-30-16-21(39-29)17-38-20-11-8-19(9-12-20)10-14-26(33)34/h3-9,11-13,15-16H,10,14,17H2,1-2H3,(H,33,34)(H2,30,31,32,36)
InChIKeyKDKSDOBYVKKTMJ-UHFFFAOYSA-N
XLogP5.93
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87230387
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-yl]urea;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87417323
2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 157389716
6-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 161326479
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
CID 158867574
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112767241
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]urea;methyl N-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methyl]carbamate
CID 159160427
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-propoxybenzamide
CID 4651810

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 87229992) is 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(COc2ccc(CCC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is KDKSDOBYVKKTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-18-7-13-24(23(15-18)27(35)22-5-3-4-6-25(22)37-2)31-28(36)32-29-30-16-21(39-29)17-38-20-11-8-19(9-12-20)10-14-26(33)34/h3-9,11-13,15-16H,10,14,17H2,1-2H3,(H,33,34)(H2,30,31,32,36).
What are the key properties of 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 545.62 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 87229992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).