2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide

C19H15ClN6O2S — CID 41157074

IUPAC2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nn2cnnc2s1
InChIInChI=1S/C19H15ClN6O2S/c20-14-9-5-4-8-13(14)17(28)22-15(12-6-2-1-3-7-12)10-16(27)23-18-25-26-11-21-24-19(26)29-18/h1-9,11,15H,10H2,(H,22,28)(H,23,25,27)/t15-/m0/s1
InChIKeyPFQBWRNPKVTUKG-HNNXBMFYSA-N
MW426.89 g/mol
LogP3.34
Rot. Bonds6

About 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide

2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide (PubChem CID 41157074) has the molecular formula C19H15ClN6O2S and a molecular weight of 426.89 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
PubChem CID41157074
Molecular FormulaC19H15ClN6O2S
Molecular Weight426.89 g/mol
Exact Mass426.07
IUPAC Name2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nn2cnnc2s1
InChIInChI=1S/C19H15ClN6O2S/c20-14-9-5-4-8-13(14)17(28)22-15(12-6-2-1-3-7-12)10-16(27)23-18-25-26-11-21-24-19(26)29-18/h1-9,11,15H,10H2,(H,22,28)(H,23,25,27)/t15-/m0/s1
InChIKeyPFQBWRNPKVTUKG-HNNXBMFYSA-N
XLogP3.34
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
N-[(1S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 41251909
2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
CID 2079583
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 55435292
2-chloro-N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24501980
N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2441003
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343894
2-chloro-N-[(1R)-3-oxo-1-phenyl-3-[(4-phenyl-1,3-thiazol-5-yl)amino]propyl]benzamide
CID 52501029
2-chloro-N-[3-oxo-1-phenyl-3-[4-(thiadiazol-4-yl)anilino]propyl]benzamide
CID 55985453
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4020241
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide is O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nn2cnnc2s1.
What is the InChIKey of 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide?
The InChIKey is PFQBWRNPKVTUKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClN6O2S/c20-14-9-5-4-8-13(14)17(28)22-15(12-6-2-1-3-7-12)10-16(27)23-18-25-26-11-21-24-19(26)29-18/h1-9,11,15H,10H2,(H,22,28)(H,23,25,27)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide?
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide has a molecular weight of 426.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide is sourced from PubChem (CID 41157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).