2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

C42H37N3O6S — CID 11763985

IUPAC2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)n2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C42H37N3O6S/c46-39(24-15-30-7-3-1-4-8-30)45(26-32-13-20-36(21-14-32)50-28-40(47)48)27-35-29-52-42(44-35)34-18-16-33(17-19-34)41(49)43-25-31-11-22-38(23-12-31)51-37-9-5-2-6-10-37/h1-14,16-23,29H,15,24-28H2,(H,43,49)(H,47,48)
InChIKeyYDTQKULHEUEFEF-UHFFFAOYSA-N
MW711.84 g/mol
LogP8.16
Rot. Bonds16

About 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid

2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 11763985) has the molecular formula C42H37N3O6S and a molecular weight of 711.84 g/mol. Its IUPAC name is 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
PubChem CID11763985
Molecular FormulaC42H37N3O6S
Molecular Weight711.84 g/mol
Exact Mass711.24
IUPAC Name2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)n2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C42H37N3O6S/c46-39(24-15-30-7-3-1-4-8-30)45(26-32-13-20-36(21-14-32)50-28-40(47)48)27-35-29-52-42(44-35)34-18-16-33(17-19-34)41(49)43-25-31-11-22-38(23-12-31)51-37-9-5-2-6-10-37/h1-14,16-23,29H,15,24-28H2,(H,43,49)(H,47,48)
InChIKeyYDTQKULHEUEFEF-UHFFFAOYSA-N
XLogP8.16
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11365843
2-[4-[[[3-phenyl-2-[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl]prop-2-enoyl]amino]methyl]phenoxy]acetic acid
CID 91177184
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
N-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043200
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-[(4-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9046820
N-benzyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094285
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 5272605
4-phenyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 46476162
N-[(4-methoxyphenyl)methyl]-4-(4-phenoxypyrimidin-2-yl)benzamide
CID 46386504

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid (CID 11763985) is 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN(Cc2csc(-c3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)n2)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is YDTQKULHEUEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O6S/c46-39(24-15-30-7-3-1-4-8-30)45(26-32-13-20-36(21-14-32)50-28-40(47)48)27-35-29-52-42(44-35)34-18-16-33(17-19-34)41(49)43-25-31-11-22-38(23-12-31)51-37-9-5-2-6-10-37/h1-14,16-23,29H,15,24-28H2,(H,43,49)(H,47,48).
What are the key properties of 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 711.84 g/mol, XLogP of 8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11763985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).