N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide

C23H25ClN2O2S — CID 43989750

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C)c(Cl)ccc3s2)cc1C
InChIInChI=1S/C23H25ClN2O2S/c1-14-6-7-17(11-15(14)2)12-21(27)26(13-18-5-4-10-28-18)23-25-22-16(3)19(24)8-9-20(22)29-23/h6-9,11,18H,4-5,10,12-13H2,1-3H3
InChIKeyXEOIEHHLUZNKBY-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.63
Rot. Bonds5

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 43989750) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID43989750
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C)c(Cl)ccc3s2)cc1C
InChIInChI=1S/C23H25ClN2O2S/c1-14-6-7-17(11-15(14)2)12-21(27)26(13-18-5-4-10-28-18)23-25-22-16(3)19(24)8-9-20(22)29-23/h6-9,11,18H,4-5,10,12-13H2,1-3H3
InChIKeyXEOIEHHLUZNKBY-UHFFFAOYSA-N
XLogP5.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989731
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849771
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989745
2-(3,4-dimethylphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989739
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 16848639
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43990106
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 44919389
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989709
2-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41108746
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 44919431
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 8718604

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 43989750) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C)c(Cl)ccc3s2)cc1C.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XEOIEHHLUZNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-14-6-7-17(11-15(14)2)12-21(27)26(13-18-5-4-10-28-18)23-25-22-16(3)19(24)8-9-20(22)29-23/h6-9,11,18H,4-5,10,12-13H2,1-3H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 428.99 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 43989750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).