5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C20H20N4O2S2 — CID 46327993

IUPAC5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-2-14-8-10-15(11-9-14)12-21-17(25)13-27-20-24-23-19(28-20)18(26)22-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyMOWHLLSSQSKNOL-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.76
Rot. Bonds8

About 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327993) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327993
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-2-14-8-10-15(11-9-14)12-21-17(25)13-27-20-24-23-19(28-20)18(26)22-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyMOWHLLSSQSKNOL-UHFFFAOYSA-N
XLogP3.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327945
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385431
N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327715
5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327943
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46327993) is 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MOWHLLSSQSKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-2-14-8-10-15(11-9-14)12-21-17(25)13-27-20-24-23-19(28-20)18(26)22-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).