(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide

C22H19N3O2S — CID 8781136

IUPAC(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-14(26)23-18(16-8-3-2-4-9-16)13-20(27)24-22-25-21-17-10-6-5-7-15(17)11-12-19(21)28-22/h2-12,18H,13H2,1H3,(H,23,26)(H,24,25,27)/t18-/m1/s1
InChIKeyHWRLTDOXMLTLFJ-GOSISDBHSA-N
MW389.48 g/mol
LogP4.66
Rot. Bonds5

About (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide

(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide (PubChem CID 8781136) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
PubChem CID8781136
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-14(26)23-18(16-8-3-2-4-9-16)13-20(27)24-22-25-21-17-10-6-5-7-15(17)11-12-19(21)28-22/h2-12,18H,13H2,1H3,(H,23,26)(H,24,25,27)/t18-/m1/s1
InChIKeyHWRLTDOXMLTLFJ-GOSISDBHSA-N
XLogP4.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2441003
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
(3R)-3-acetamido-N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 9451642
(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 37012693
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
(3R)-3-acetamido-3-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 2487621
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838691
3-acetamido-3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 55485822

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide (CID 8781136) is (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide is CC(=O)N[C@H](CC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccccc1.
What is the InChIKey of (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide?
The InChIKey is HWRLTDOXMLTLFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14(26)23-18(16-8-3-2-4-9-16)13-20(27)24-22-25-21-17-10-6-5-7-15(17)11-12-19(21)28-22/h2-12,18H,13H2,1H3,(H,23,26)(H,24,25,27)/t18-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide?
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide has a molecular weight of 389.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide is sourced from PubChem (CID 8781136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).