N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

C20H25ClN2O3S — CID 46976242

IUPACN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCC(C)(C)c1csc(CCNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C20H25ClN2O3S/c1-20(2,3)16-12-27-18(23-16)5-6-22-17(24)11-13-9-14(21)19-15(10-13)25-7-4-8-26-19/h9-10,12H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyGXSHYILDKOGYMQ-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.16
Rot. Bonds5

About N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (PubChem CID 46976242) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
PubChem CID46976242
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCC(C)(C)c1csc(CCNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C20H25ClN2O3S/c1-20(2,3)16-12-27-18(23-16)5-6-22-17(24)11-13-9-14(21)19-15(10-13)25-7-4-8-26-19/h9-10,12H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyGXSHYILDKOGYMQ-UHFFFAOYSA-N
XLogP4.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide 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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-quinolin-8-ylethyl)acetamide
CID 17488428

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (CID 46976242) is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.
What is the SMILES notation for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The canonical SMILES for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is CC(C)(C)c1csc(CCNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)n1.
What is the InChIKey of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The InChIKey is GXSHYILDKOGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-20(2,3)16-12-27-18(23-16)5-6-22-17(24)11-13-9-14(21)19-15(10-13)25-7-4-8-26-19/h9-10,12H,4-8,11H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide has a molecular weight of 408.95 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is sourced from PubChem (CID 46976242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).