N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

C20H19ClN4O2S — CID 46354712

IUPACN-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)c1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c1-13(14-6-3-2-4-7-14)22-17(26)10-11-18-24-25-20(28-18)19(27)23-16-9-5-8-15(21)12-16/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyLGNQRBHSVJGCBL-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.25
Rot. Bonds7

About N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354712) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354712
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)c1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c1-13(14-6-3-2-4-7-14)22-17(26)10-11-18-24-25-20(28-18)19(27)23-16-9-5-8-15(21)12-16/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyLGNQRBHSVJGCBL-UHFFFAOYSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92875861
N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403
N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320256
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
N-(3-chlorophenyl)-5-[[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319863
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354712) is N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is CC(NC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LGNQRBHSVJGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-13(14-6-3-2-4-7-14)22-17(26)10-11-18-24-25-20(28-18)19(27)23-16-9-5-8-15(21)12-16/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[3-oxo-3-(1-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).