N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide

C18H17BrN2O2S — CID 9415698

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(18-20-15-8-3-4-9-16(15)24-18)21(2)17(22)11-23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyDCBJTASSQGEKKD-LBPRGKRZSA-N
MW405.32 g/mol
LogP4.66
Rot. Bonds5

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide (PubChem CID 9415698) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
PubChem CID9415698
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O2S/c1-12(18-20-15-8-3-4-9-16(15)24-18)21(2)17(22)11-23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyDCBJTASSQGEKKD-LBPRGKRZSA-N
XLogP4.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 40918671
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406553
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406552
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide (CID 9415698) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)COc1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide?
The InChIKey is DCBJTASSQGEKKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12(18-20-15-8-3-4-9-16(15)24-18)21(2)17(22)11-23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide has a molecular weight of 405.32 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide is sourced from PubChem (CID 9415698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).