N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide

C21H15N3O2S2 — CID 3651252

IUPACN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)c1ccccc1
InChIInChI=1S/C21H15N3O2S2/c25-18(15-7-2-1-3-8-15)13-27-21-24-23-20(28-21)22-19(26)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,13H2,(H,22,23,26)
InChIKeyPOYYLWFQNMARLK-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.92
Rot. Bonds6

About N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide (PubChem CID 3651252) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
PubChem CID3651252
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)c1ccccc1
InChIInChI=1S/C21H15N3O2S2/c25-18(15-7-2-1-3-8-15)13-27-21-24-23-20(28-21)22-19(26)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,13H2,(H,22,23,26)
InChIKeyPOYYLWFQNMARLK-UHFFFAOYSA-N
XLogP4.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
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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Related Compounds

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
N-(5-methyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
CID 2971416
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
2-[4-[4-[(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46851792
N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 935004
N-(5-{[2-(2-naphthyl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide
CID 2294457
N-(5-{[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 3157351
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-1-naphthamide
CID 4360816
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-naphthamide
CID 5173408
4-(N,N-dimethylsulfamoyl)-N-(5-((naphthalen-1-ylmethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 15944720
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 45269232

Frequently Asked Questions

What is the IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide (CID 3651252) is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)c1ccccc1.
What is the InChIKey of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is POYYLWFQNMARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-18(15-7-2-1-3-8-15)13-27-21-24-23-20(28-21)22-19(26)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,13H2,(H,22,23,26).
What are the key properties of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide?
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 3651252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).