N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

C24H21ClN2O2S — CID 41115698

IUPACN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C24H21ClN2O2S/c1-17-12-13-20(25)23-22(17)26-24(30-23)27(16-18-8-4-2-5-9-18)21(28)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyCCMMCLKBZPLYJC-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.26
Rot. Bonds7

About N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (PubChem CID 41115698) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
PubChem CID41115698
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C24H21ClN2O2S/c1-17-12-13-20(25)23-22(17)26-24(30-23)27(16-18-8-4-2-5-9-18)21(28)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyCCMMCLKBZPLYJC-UHFFFAOYSA-N
XLogP6.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 41115691
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968196
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989773
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (CID 41115698) is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is Cc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)CCOc3ccccc3)nc12.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The InChIKey is CCMMCLKBZPLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-17-12-13-20(25)23-22(17)26-24(30-23)27(16-18-8-4-2-5-9-18)21(28)14-15-29-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide has a molecular weight of 436.96 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 41115698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).