N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide

C17H25N3O3S — CID 94666300

IUPACN-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC[C@@H]1CCc2nc(NC(=O)CCC(=O)N3CCOCC3)sc2C1
InChIInChI=1S/C17H25N3O3S/c1-2-12-3-4-13-14(11-12)24-17(18-13)19-15(21)5-6-16(22)20-7-9-23-10-8-20/h12H,2-11H2,1H3,(H,18,19,21)/t12-/m1/s1
InChIKeyYKHVSEZXIUDFBD-GFCCVEGCSA-N
MW351.47 g/mol
LogP2.24
Rot. Bonds5

About N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide

N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 94666300) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID94666300
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC[C@@H]1CCc2nc(NC(=O)CCC(=O)N3CCOCC3)sc2C1
InChIInChI=1S/C17H25N3O3S/c1-2-12-3-4-13-14(11-12)24-17(18-13)19-15(21)5-6-16(22)20-7-9-23-10-8-20/h12H,2-11H2,1H3,(H,18,19,21)/t12-/m1/s1
InChIKeyYKHVSEZXIUDFBD-GFCCVEGCSA-N
XLogP2.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(oxan-4-yl)acetamide
CID 120786534
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660
2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122092667
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
CID 94112837
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 154834730
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 155944261
(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
2-(2,4-dimethoxyphenyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 55810242
1-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]urea
CID 126791727
6-ethyl-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62942724

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 94666300) is N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide is CC[C@@H]1CCc2nc(NC(=O)CCC(=O)N3CCOCC3)sc2C1.
What is the InChIKey of N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is YKHVSEZXIUDFBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-12-3-4-13-14(11-12)24-17(18-13)19-15(21)5-6-16(22)20-7-9-23-10-8-20/h12H,2-11H2,1H3,(H,18,19,21)/t12-/m1/s1.
What are the key properties of N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 351.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 94666300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).