2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide

C23H25ClN4O2S — CID 2079583

IUPAC2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
SMILESCCC(CC)c1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1
InChIInChI=1S/C23H25ClN4O2S/c1-3-15(4-2)22-27-28-23(31-22)26-20(29)14-19(16-10-6-5-7-11-16)25-21(30)17-12-8-9-13-18(17)24/h5-13,15,19H,3-4,14H2,1-2H3,(H,25,30)(H,26,28,29)/t19-/m0/s1
InChIKeyNLOSEHOMJKAXGA-IBGZPJMESA-N
MW457.00 g/mol
LogP5.59
Rot. Bonds9

About 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide (PubChem CID 2079583) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
PubChem CID2079583
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
SMILESCCC(CC)c1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1
InChIInChI=1S/C23H25ClN4O2S/c1-3-15(4-2)22-27-28-23(31-22)26-20(29)14-19(16-10-6-5-7-11-16)25-21(30)17-12-8-9-13-18(17)24/h5-13,15,19H,3-4,14H2,1-2H3,(H,25,30)(H,26,28,29)/t19-/m0/s1
InChIKeyNLOSEHOMJKAXGA-IBGZPJMESA-N
XLogP5.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 41251909
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
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 55435292
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
N-[4-oxo-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 24668127
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
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
2-chloro-N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24501980
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 112825287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide (CID 2079583) is 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide is CCC(CC)c1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1.
What is the InChIKey of 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide?
The InChIKey is NLOSEHOMJKAXGA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-3-15(4-2)22-27-28-23(31-22)26-20(29)14-19(16-10-6-5-7-11-16)25-21(30)17-12-8-9-13-18(17)24/h5-13,15,19H,3-4,14H2,1-2H3,(H,25,30)(H,26,28,29)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide has a molecular weight of 457.00 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide is sourced from PubChem (CID 2079583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).