N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide

C22H21N5O3S2 — CID 55623673

About N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide

N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide (PubChem CID 55623673) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide
• PubChem CID: 55623673
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1
• InChI: InChI=1S/C22H21N5O3S2/c1-30-18-10-8-17(9-11-18)20(29)24-12-2-3-19(28)25-21-26-27-22(32-21)31-14-16-6-4-15(13-23)5-7-16/h4-11H,2-3,12,14H2,1H3,(H,24,29)(H,25,26,28)
• InChIKey: JOBWMGYEJFVBOR-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide (CID 55623673) is N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1.

What is the InChIKey of N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide?

The InChIKey is JOBWMGYEJFVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-30-18-10-8-17(9-11-18)20(29)24-12-2-3-19(28)25-21-26-27-22(32-21)31-14-16-6-4-15(13-23)5-7-16/h4-11H,2-3,12,14H2,1H3,(H,24,29)(H,25,26,28).

What are the key properties of N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide?

N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide has a molecular weight of 467.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide is sourced from PubChem (CID 55623673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).