(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide

C21H23N3O2S — CID 9406265

IUPAC(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-14(21-23-17-11-7-8-12-19(17)27-21)24(3)20(26)13-18(22-15(2)25)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyTYQPVMZEHNMWAE-KDOFPFPSSA-N
MW381.50 g/mol
LogP4.08
Rot. Bonds6

About (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide

(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide (PubChem CID 9406265) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
PubChem CID9406265
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-14(21-23-17-11-7-8-12-19(17)27-21)24(3)20(26)13-18(22-15(2)25)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyTYQPVMZEHNMWAE-KDOFPFPSSA-N
XLogP4.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid
CID 119209228
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695388

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide (CID 9406265) is (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is TYQPVMZEHNMWAE-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(21-23-17-11-7-8-12-19(17)27-21)24(3)20(26)13-18(22-15(2)25)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,22,25)/t14-,18+/m1/s1.
What are the key properties of (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 9406265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).