4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H27N3O2S2 — CID 4565662

IUPAC4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H27N3O2S2/c1-3-4-5-6-15-28-20-13-11-19(12-14-20)21(27)24-22-25-26-23(30-22)29-16-18-9-7-17(2)8-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,25,27)
InChIKeyXYTOAEIONOKMSG-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.35
Rot. Bonds11

About 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4565662) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4565662
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C23H27N3O2S2/c1-3-4-5-6-15-28-20-13-11-19(12-14-20)21(27)24-22-25-26-23(30-22)29-16-18-9-7-17(2)8-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,25,27)
InChIKeyXYTOAEIONOKMSG-UHFFFAOYSA-N
XLogP6.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864526
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 16896678
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18864726

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4565662) is 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XYTOAEIONOKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-3-4-5-6-15-28-20-13-11-19(12-14-20)21(27)24-22-25-26-23(30-22)29-16-18-9-7-17(2)8-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,25,27).
What are the key properties of 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 441.62 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4565662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).