2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate

C17H21N2O3S- — CID 9155815

IUPAC2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCc1cc(OCCNc2nc(CC(=O)[O-])cs2)ccc1C(C)C
InChIInChI=1S/C17H22N2O3S/c1-11(2)15-5-4-14(8-12(15)3)22-7-6-18-17-19-13(10-23-17)9-16(20)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyLTSGFVXDXZZKHE-UHFFFAOYSA-M
MW333.43 g/mol
LogP2.36
Rot. Bonds8

About 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 9155815) has the molecular formula C17H21N2O3S- and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
PubChem CID9155815
Molecular FormulaC17H21N2O3S-
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCc1cc(OCCNc2nc(CC(=O)[O-])cs2)ccc1C(C)C
InChIInChI=1S/C17H22N2O3S/c1-11(2)15-5-4-14(8-12(15)3)22-7-6-18-17-19-13(10-23-17)9-16(20)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyLTSGFVXDXZZKHE-UHFFFAOYSA-M
XLogP2.36
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159564
2-[2-[2-(4-chloro-3-methylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155942
ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 2072295
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155837
2-[2-[2-(3-methoxyphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155763
2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155901
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
2-[2-[2-(3,4-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159506
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19196934
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072382
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate (CID 9155815) is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate is Cc1cc(OCCNc2nc(CC(=O)[O-])cs2)ccc1C(C)C.
What is the InChIKey of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LTSGFVXDXZZKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)15-5-4-14(8-12(15)3)22-7-6-18-17-19-13(10-23-17)9-16(20)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 333.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9155815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).