N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide

C22H24N2O3S — CID 9468770

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
SMILESC/C=C/c1ccc(OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C22H24N2O3S/c1-5-8-16-11-12-18(19(13-16)26-4)27-14-21(25)24(3)15(2)22-23-17-9-6-7-10-20(17)28-22/h5-13,15H,14H2,1-4H3/b8-5+/t15-/m1/s1
InChIKeyYSKWFDRTFOBDSR-SBJJXXPASA-N
MW396.51 g/mol
LogP4.94
Rot. Bonds7

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide (PubChem CID 9468770) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
PubChem CID9468770
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
SMILESC/C=C/c1ccc(OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C22H24N2O3S/c1-5-8-16-11-12-18(19(13-16)26-4)27-14-21(25)24(3)15(2)22-23-17-9-6-7-10-20(17)28-22/h5-13,15H,14H2,1-4H3/b8-5+/t15-/m1/s1
InChIKeyYSKWFDRTFOBDSR-SBJJXXPASA-N
XLogP4.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
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]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)-N-methylacetamide
CID 9406552
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-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
CID 9415698

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide (CID 9468770) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide is C/C=C/c1ccc(OCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide?
The InChIKey is YSKWFDRTFOBDSR-SBJJXXPASA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-8-16-11-12-18(19(13-16)26-4)27-14-21(25)24(3)15(2)22-23-17-9-6-7-10-20(17)28-22/h5-13,15H,14H2,1-4H3/b8-5+/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide has a molecular weight of 396.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 9468770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).