ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C21H28N6O3S2 — CID 55755604

About ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55755604) has the molecular formula C21H28N6O3S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 55755604
• Molecular Formula: C21H28N6O3S2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.17
• IUPAC Name: ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)s1
• InChI: InChI=1S/C21H28N6O3S2/c1-8-30-15(28)10-31-20-25-24-19(32-20)23-18(29)13-9-14(11(2)3)22-17-16(13)12(4)26-27(17)21(5,6)7/h9,11H,8,10H2,1-7H3,(H,23,24,29)
• InChIKey: KSQOWXUQHBMCKU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55755604) is ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)s1.

What is the InChIKey of ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is KSQOWXUQHBMCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S2/c1-8-30-15(28)10-31-20-25-24-19(32-20)23-18(29)13-9-14(11(2)3)22-17-16(13)12(4)26-27(17)21(5,6)7/h9,11H,8,10H2,1-7H3,(H,23,24,29).

What are the key properties of ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 476.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55755604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).