N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide

C23H19N3O2S2 — CID 16651015

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)c1
InChIInChI=1S/C23H19N3O2S2/c1-16-6-5-9-20(14-16)28-19-12-10-18(11-13-19)21(27)24-22-25-26-23(30-22)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25,27)
InChIKeyPDKGTOIOKBSCOF-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.18
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide (PubChem CID 16651015) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
PubChem CID16651015
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)c1
InChIInChI=1S/C23H19N3O2S2/c1-16-6-5-9-20(14-16)28-19-12-10-18(11-13-19)21(27)24-22-25-26-23(30-22)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25,27)
InChIKeyPDKGTOIOKBSCOF-UHFFFAOYSA-N
XLogP6.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.18
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

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide (CID 16651015) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide is Cc1cccc(Oc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)c1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide?
The InChIKey is PDKGTOIOKBSCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-16-6-5-9-20(14-16)28-19-12-10-18(11-13-19)21(27)24-22-25-26-23(30-22)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25,27).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide has a molecular weight of 433.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide is sourced from PubChem (CID 16651015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).