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

C31H37N3O3S2 — CID 11203827

IUPAC2-[[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
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4nc(C)cs4)n3)cc2)cc1
InChIInChI=1S/C31H37N3O3S2/c1-4-6-24(7-5-2)25-12-14-27(15-13-25)37-19-23-8-10-26(11-9-23)28-21-39-30(33-28)17-34(18-31(35)36)16-29-32-22(3)20-38-29/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,35,36)
InChIKeyDOQTZNNSZMTSOU-UHFFFAOYSA-N
MW563.79 g/mol
LogP7.92
Rot. Bonds15

About 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

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 (PubChem CID 11203827) has the molecular formula C31H37N3O3S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID11203827
Molecular FormulaC31H37N3O3S2
Molecular Weight563.79 g/mol
Exact Mass563.23
IUPAC Name2-[[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
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4nc(C)cs4)n3)cc2)cc1
InChIInChI=1S/C31H37N3O3S2/c1-4-6-24(7-5-2)25-12-14-27(15-13-25)37-19-23-8-10-26(11-9-23)28-21-39-30(33-28)17-34(18-31(35)36)16-29-32-22(3)20-38-29/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,35,36)
InChIKeyDOQTZNNSZMTSOU-UHFFFAOYSA-N
XLogP7.92
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
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-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080422
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-[(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
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 23080390
2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655567
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4nc(C)cs4)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DOQTZNNSZMTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S2/c1-4-6-24(7-5-2)25-12-14-27(15-13-25)37-19-23-8-10-26(11-9-23)28-21-39-30(33-28)17-34(18-31(35)36)16-29-32-22(3)20-38-29/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 563.79 g/mol, XLogP of 7.92, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11203827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).