2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride

C20H23ClN2O2S2 — CID 68647651

IUPAC2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
SMILESCC(C)c1ccc(-c2csc(CN(CC(=O)O)Cc3cccs3)n2)cc1.Cl
InChIInChI=1S/C20H22N2O2S2.ClH/c1-14(2)15-5-7-16(8-6-15)18-13-26-19(21-18)11-22(12-20(23)24)10-17-4-3-9-25-17;/h3-9,13-14H,10-12H2,1-2H3,(H,23,24);1H
InChIKeyRUXYAINMJSHWQN-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.50
Rot. Bonds8

About 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride

2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride (PubChem CID 68647651) has the molecular formula C20H23ClN2O2S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
PubChem CID68647651
Molecular FormulaC20H23ClN2O2S2
Molecular Weight423.00 g/mol
Exact Mass422.09
IUPAC Name2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
SMILESCC(C)c1ccc(-c2csc(CN(CC(=O)O)Cc3cccs3)n2)cc1.Cl
InChIInChI=1S/C20H22N2O2S2.ClH/c1-14(2)15-5-7-16(8-6-15)18-13-26-19(21-18)11-22(12-20(23)24)10-17-4-3-9-25-17;/h3-9,13-14H,10-12H2,1-2H3,(H,23,24);1H
InChIKeyRUXYAINMJSHWQN-UHFFFAOYSA-N
XLogP5.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 11676739
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
4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride
CID 68647908
2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 58655824
N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
CID 59520247
2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
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
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]sulfonyl]acetic acid
CID 141124885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride (CID 68647651) is 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride is CC(C)c1ccc(-c2csc(CN(CC(=O)O)Cc3cccs3)n2)cc1.Cl.
What is the InChIKey of 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride?
The InChIKey is RUXYAINMJSHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2.ClH/c1-14(2)15-5-7-16(8-6-15)18-13-26-19(21-18)11-22(12-20(23)24)10-17-4-3-9-25-17;/h3-9,13-14H,10-12H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride?
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride has a molecular weight of 423.00 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride is sourced from PubChem (CID 68647651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).