tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate

C22H24N2O3S — CID 141121078

IUPACtert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate
SMILESCOc1cccc(N(Cc2cncs2)c2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)27-21(25)16-7-5-8-17(11-16)24(14-20-13-23-15-28-20)18-9-6-10-19(12-18)26-4/h5-13,15H,14H2,1-4H3
InChIKeyPRIKUDKZBXDUBS-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate

tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate (PubChem CID 141121078) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate
PubChem CID141121078
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate
SMILESCOc1cccc(N(Cc2cncs2)c2cccc(C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)27-21(25)16-7-5-8-17(11-16)24(14-20-13-23-15-28-20)18-9-6-10-19(12-18)26-4/h5-13,15H,14H2,1-4H3
InChIKeyPRIKUDKZBXDUBS-UHFFFAOYSA-N
XLogP5.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate 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

tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 90794449
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
CID 68925224
2-(1,3-thiazol-5-yl)ethyl 5-(3-methoxyphenyl)-2-methylfuran-3-carboxylate
CID 166360111
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
tert-butyl azulene-5-carboxylate
CID 67371592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate (CID 141121078) is tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate is COc1cccc(N(Cc2cncs2)c2cccc(C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate?
The InChIKey is PRIKUDKZBXDUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2,3)27-21(25)16-7-5-8-17(11-16)24(14-20-13-23-15-28-20)18-9-6-10-19(12-18)26-4/h5-13,15H,14H2,1-4H3.
What are the key properties of tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate?
tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate has a molecular weight of 396.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate is sourced from PubChem (CID 141121078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).