N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide

C20H14ClN3OS2 — CID 44957677

IUPACN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1cccc2ccccc12
InChIInChI=1S/C20H14ClN3OS2/c21-15-8-3-5-13(11-15)12-26-20-24-23-19(27-20)22-18(25)17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,12H2,(H,22,23,25)
InChIKeyWYSKDAWEMJCVST-UHFFFAOYSA-N
MW411.94 g/mol
LogP5.89
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide

N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide (PubChem CID 44957677) has the molecular formula C20H14ClN3OS2 and a molecular weight of 411.94 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
PubChem CID44957677
Molecular FormulaC20H14ClN3OS2
Molecular Weight411.94 g/mol
Exact Mass411.03
IUPAC NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1cccc2ccccc12
InChIInChI=1S/C20H14ClN3OS2/c21-15-8-3-5-13(11-15)12-26-20-24-23-19(27-20)22-18(25)17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,12H2,(H,22,23,25)
InChIKeyWYSKDAWEMJCVST-UHFFFAOYSA-N
XLogP5.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957852
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 5055524
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832358
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
2-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40833532
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide (CID 44957677) is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide is O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1cccc2ccccc12.
What is the InChIKey of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?
The InChIKey is WYSKDAWEMJCVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3OS2/c21-15-8-3-5-13(11-15)12-26-20-24-23-19(27-20)22-18(25)17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,12H2,(H,22,23,25).
What are the key properties of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 44957677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).