N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C21H18N4O2S2 — CID 22580272

IUPACN-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1
InChIInChI=1S/C21H18N4O2S2/c26-18-12-15(22-17-9-5-4-8-16(17)18)13-28-21-25-24-20(29-21)23-19(27)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,22,26)(H,23,24,27)
InChIKeyOMJHAIFBHVRGGU-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.24
Rot. Bonds7

About N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 22580272) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID22580272
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1
InChIInChI=1S/C21H18N4O2S2/c26-18-12-15(22-17-9-5-4-8-16(17)18)13-28-21-25-24-20(29-21)23-19(27)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,22,26)(H,23,24,27)
InChIKeyOMJHAIFBHVRGGU-UHFFFAOYSA-N
XLogP4.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 22580272) is N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1.
What is the InChIKey of N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is OMJHAIFBHVRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c26-18-12-15(22-17-9-5-4-8-16(17)18)13-28-21-25-24-20(29-21)23-19(27)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 422.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 22580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).