(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide

C18H18N2O2S — CID 7919906

IUPAC(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-11-5-4-6-14(9-11)22-13(3)17(21)20-18-19-15-8-7-12(2)10-16(15)23-18/h4-10,13H,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyJONJWHDYTOANSO-ZDUSSCGKSA-N
MW326.42 g/mol
LogP4.32
Rot. Bonds4

About (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide

(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide (PubChem CID 7919906) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
PubChem CID7919906
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-11-5-4-6-14(9-11)22-13(3)17(21)20-18-19-15-8-7-12(2)10-16(15)23-18/h4-10,13H,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyJONJWHDYTOANSO-ZDUSSCGKSA-N
XLogP4.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19203932
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8797574
(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(3-methylphenoxy)propanamide
CID 7741991
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 2932306
2-(4-methylphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 55625107
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
(2S)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7747065

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide (CID 7919906) is (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide?
The InChIKey is JONJWHDYTOANSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-5-4-6-14(9-11)22-13(3)17(21)20-18-19-15-8-7-12(2)10-16(15)23-18/h4-10,13H,1-3H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide?
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide has a molecular weight of 326.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 7919906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).