N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C20H19FN4O2S2 — CID 92867971

IUPACN-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)c1ccccc1
InChIInChI=1S/C20H19FN4O2S2/c1-13(14-5-3-2-4-6-14)22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-9-7-15(21)8-10-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m1/s1
InChIKeyYAWBDWCLLLPLDF-CYBMUJFWSA-N
MW430.53 g/mol
LogP4.04
Rot. Bonds8

About N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92867971) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92867971
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC NameN-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)c1ccccc1
InChIInChI=1S/C20H19FN4O2S2/c1-13(14-5-3-2-4-6-14)22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-9-7-15(21)8-10-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m1/s1
InChIKeyYAWBDWCLLLPLDF-CYBMUJFWSA-N
XLogP4.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319675
N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867960
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867989
N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354630
N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319630
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92867992
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-[1-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 132650849
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 92867971) is N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is C[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)c1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YAWBDWCLLLPLDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c1-13(14-5-3-2-4-6-14)22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-9-7-15(21)8-10-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92867971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).