tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

C30H30N6O2S4 — CID 66994815

About tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 66994815) has the molecular formula C30H30N6O2S4 and a molecular weight of 634.88 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 66994815
• Molecular Formula: C30H30N6O2S4
• Molecular Weight: 634.88 g/mol
• Exact Mass: 634.13
• IUPAC Name: tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccnc5ccsc45)cc3Sc3ccccc3)n2)CC1
• InChI: InChI=1S/C30H30N6O2S4/c1-30(2,3)38-29(37)36-14-10-19(11-15-36)26-33-28(42-35-26)34-27-24(40-20-7-5-4-6-8-20)17-21(18-32-27)41-23-9-13-31-22-12-16-39-25(22)23/h4-9,12-13,16-19H,10-11,14-15H2,1-3H3,(H,32,33,34,35)
• InChIKey: HSJACVFIAPEXDU-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (CID 66994815) is tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccnc5ccsc45)cc3Sc3ccccc3)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The InChIKey is HSJACVFIAPEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S4/c1-30(2,3)38-29(37)36-14-10-19(11-15-36)26-33-28(42-35-26)34-27-24(40-20-7-5-4-6-8-20)17-21(18-32-27)41-23-9-13-31-22-12-16-39-25(22)23/h4-9,12-13,16-19H,10-11,14-15H2,1-3H3,(H,32,33,34,35).

What are the key properties of tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 634.88 g/mol, XLogP of 8.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).