3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide

C26H26N2O2S — CID 55405785

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
SMILESCOc1ccccc1CN(C)C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-26(20-12-5-4-6-13-20,17-24-27-21-14-8-10-16-23(21)31-24)25(29)28(2)18-19-11-7-9-15-22(19)30-3/h4-16H,17-18H2,1-3H3
InChIKeyNKUYCVIICIKIIM-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.46
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide (PubChem CID 55405785) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
PubChem CID55405785
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
SMILESCOc1ccccc1CN(C)C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-26(20-12-5-4-6-13-20,17-24-27-21-14-8-10-16-23(21)31-24)25(29)28(2)18-19-11-7-9-15-22(19)30-3/h4-16H,17-18H2,1-3H3
InChIKeyNKUYCVIICIKIIM-UHFFFAOYSA-N
XLogP5.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide
CID 46399250
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide (CID 55405785) is 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide is COc1ccccc1CN(C)C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide?
The InChIKey is NKUYCVIICIKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-26(20-12-5-4-6-13-20,17-24-27-21-14-8-10-16-23(21)31-24)25(29)28(2)18-19-11-7-9-15-22(19)30-3/h4-16H,17-18H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide has a molecular weight of 430.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide is sourced from PubChem (CID 55405785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).