(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide

C19H20N2O2S — CID 7926146

IUPAC(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1
InChIInChI=1S/C19H20N2O2S/c1-3-23-15-9-10-16-17(12-15)24-19(20-16)21-18(22)11-13(2)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyXOJQLESWPARLEP-ZDUSSCGKSA-N
MW340.45 g/mol
LogP4.83
Rot. Bonds6

About (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide (PubChem CID 7926146) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
PubChem CID7926146
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1
InChIInChI=1S/C19H20N2O2S/c1-3-23-15-9-10-16-17(12-15)24-19(20-16)21-18(22)11-13(2)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyXOJQLESWPARLEP-ZDUSSCGKSA-N
XLogP4.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide
CID 139050637
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide (CID 7926146) is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide is CCOc1ccc2nc(NC(=O)C[C@H](C)c3ccccc3)sc2c1.
What is the InChIKey of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The InChIKey is XOJQLESWPARLEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-23-15-9-10-16-17(12-15)24-19(20-16)21-18(22)11-13(2)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide has a molecular weight of 340.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide is sourced from PubChem (CID 7926146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).