N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H18N4O3S2 — CID 15945322

About N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 15945322) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 15945322
• Molecular Formula: C21H18N4O3S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.08
• IUPAC Name: N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1
• InChI: InChI=1S/C21H18N4O3S2/c1-11(2)22-20-24-25-21(30-20)29-10-17(26)23-12-7-8-15-16(9-12)19(28)14-6-4-3-5-13(14)18(15)27/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: LNYPMFJRHPBVMA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 15945322) is N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1.

What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is LNYPMFJRHPBVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-11(2)22-20-24-25-21(30-20)29-10-17(26)23-12-7-8-15-16(9-12)19(28)14-6-4-3-5-13(14)18(15)27/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,26).

What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,10-dioxoanthracen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 15945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).