N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C20H18N6O2S4 — CID 4313682

About N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 4313682) has the molecular formula C20H18N6O2S4 and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 4313682
• Molecular Formula: C20H18N6O2S4
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.04
• IUPAC Name: N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CCC(=O)Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)s1
• InChI: InChI=1S/C20H18N6O2S4/c1-2-15(27)21-17-23-26-20(31-17)30-11-16(28)22-18-24-25-19(32-18)29-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,21,23,27)(H,22,24,28)
• InChIKey: IPGXEALCALLALK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 4313682) is N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)s1.

What is the InChIKey of N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is IPGXEALCALLALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S4/c1-2-15(27)21-17-23-26-20(31-17)30-11-16(28)22-18-24-25-19(32-18)29-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,21,23,27)(H,22,24,28).

What are the key properties of N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?

N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 502.67 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 4313682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).