3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid

C35H41N3O3S — CID 58655617

IUPAC3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCN(c5cccc(C(=O)O)c5)CC4)n3)cc2)cc1
InChIInChI=1S/C35H41N3O3S/c1-3-6-27(7-4-2)28-12-10-26(11-13-28)24-41-32-16-14-29(15-17-32)33-25-42-34(36-33)23-37-18-20-38(21-19-37)31-9-5-8-30(22-31)35(39)40/h5,8-17,22,25,27H,3-4,6-7,18-21,23-24H2,1-2H3,(H,39,40)
InChIKeyBPIALQWFUSKJGJ-UHFFFAOYSA-N
MW583.80 g/mol
LogP8.09
Rot. Bonds13

About 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid

3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 58655617) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID58655617
Molecular FormulaC35H41N3O3S
Molecular Weight583.80 g/mol
Exact Mass583.29
IUPAC Name3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCN(c5cccc(C(=O)O)c5)CC4)n3)cc2)cc1
InChIInChI=1S/C35H41N3O3S/c1-3-6-27(7-4-2)28-12-10-26(11-13-28)24-41-32-16-14-29(15-17-32)33-25-42-34(36-33)23-37-18-20-38(21-19-37)31-9-5-8-30(22-31)35(39)40/h5,8-17,22,25,27H,3-4,6-7,18-21,23-24H2,1-2H3,(H,39,40)
InChIKeyBPIALQWFUSKJGJ-UHFFFAOYSA-N
XLogP8.09
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
CID 161324765
4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid
CID 23023881
4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655689
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463638

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid (CID 58655617) is 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCN(c5cccc(C(=O)O)c5)CC4)n3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is BPIALQWFUSKJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-3-6-27(7-4-2)28-12-10-26(11-13-28)24-41-32-16-14-29(15-17-32)33-25-42-34(36-33)23-37-18-20-38(21-19-37)31-9-5-8-30(22-31)35(39)40/h5,8-17,22,25,27H,3-4,6-7,18-21,23-24H2,1-2H3,(H,39,40).
What are the key properties of 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid?
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 583.80 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 58655617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).