N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide

C23H18ClN3O2S — CID 2081100

IUPACN-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18ClN3O2S/c24-17-11-5-4-10-16(17)22(29)25-19(15-8-2-1-3-9-15)14-21(28)27-23-26-18-12-6-7-13-20(18)30-23/h1-13,19H,14H2,(H,25,29)(H,26,27,28)/t19-/m1/s1
InChIKeyGZYCUHXOOJIQSO-LJQANCHMSA-N
MW435.94 g/mol
LogP5.45
Rot. Bonds6

About N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide

N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide (PubChem CID 2081100) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
PubChem CID2081100
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H18ClN3O2S/c24-17-11-5-4-10-16(17)22(29)25-19(15-8-2-1-3-9-15)14-21(28)27-23-26-18-12-6-7-13-20(18)30-23/h1-13,19H,14H2,(H,25,29)(H,26,27,28)/t19-/m1/s1
InChIKeyGZYCUHXOOJIQSO-LJQANCHMSA-N
XLogP5.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2441003
ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343894
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
CID 41157074
2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
CID 2079583
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4020241
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
2-chloro-N-[(1R)-3-oxo-1-phenyl-3-[(4-phenyl-1,3-thiazol-5-yl)amino]propyl]benzamide
CID 52501029

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The IUPAC name of N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide (CID 2081100) is N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide is O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The InChIKey is GZYCUHXOOJIQSO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-17-11-5-4-10-16(17)22(29)25-19(15-8-2-1-3-9-15)14-21(28)27-23-26-18-12-6-7-13-20(18)30-23/h1-13,19H,14H2,(H,25,29)(H,26,27,28)/t19-/m1/s1.
What are the key properties of N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide has a molecular weight of 435.94 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 2081100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).