N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide

C25H18N4O2S2 — CID 44956542

About N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide

N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 44956542) has the molecular formula C25H18N4O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
• PubChem CID: 44956542
• Molecular Formula: C25H18N4O2S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.09
• IUPAC Name: N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H18N4O2S2/c30-22(26-21-11-5-9-17-7-3-4-10-20(17)21)15-32-25-29-28-24(33-25)27-23(31)19-13-12-16-6-1-2-8-18(16)14-19/h1-14H,15H2,(H,26,30)(H,27,28,31)
• InChIKey: GVAZBZXZLUKRCY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide (CID 44956542) is N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1cccc2ccccc12.

What is the InChIKey of N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

The InChIKey is GVAZBZXZLUKRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S2/c30-22(26-21-11-5-9-17-7-3-4-10-20(17)21)15-32-25-29-28-24(33-25)27-23(31)19-13-12-16-6-1-2-8-18(16)14-19/h1-14H,15H2,(H,26,30)(H,27,28,31).

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

N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 44956542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).