N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide

C19H22N2O3S — CID 46601361

IUPACN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-16(22)13-5-7-14(8-6-13)24-11-18(23)21-19-20-15-9-4-12(2)10-17(15)25-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21,23)
InChIKeyYOJLJDKMXUBVBS-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.88
Rot. Bonds6

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide (PubChem CID 46601361) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
PubChem CID46601361
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-16(22)13-5-7-14(8-6-13)24-11-18(23)21-19-20-15-9-4-12(2)10-17(15)25-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21,23)
InChIKeyYOJLJDKMXUBVBS-UHFFFAOYSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenoxy)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280085
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-propoxybenzamide
CID 42279683
2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280047
N-[2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24575552
2-(2,4-dichlorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4861044
2-(2,4-dichlorophenoxy)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 40744884
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
3-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 17011098
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
4-(diethylamino)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 6936066
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide (CID 46601361) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1.
What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide?
The InChIKey is YOJLJDKMXUBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-16(22)13-5-7-14(8-6-13)24-11-18(23)21-19-20-15-9-4-12(2)10-17(15)25-19/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21,23).
What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide?
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide has a molecular weight of 358.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 46601361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).