propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride

C30H29ClFN5O3S3 — CID 87228927

About propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride

propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 87228927) has the molecular formula C30H29ClFN5O3S3 and a molecular weight of 658.25 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride
• PubChem CID: 87228927
• Molecular Formula: C30H29ClFN5O3S3
• Molecular Weight: 658.25 g/mol
• Exact Mass: 657.11
• IUPAC Name: propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride
• SMILES: CC(C)OC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.Cl
• InChI: InChI=1S/C30H28FN5O3S3.ClH/c1-18(2)38-30(37)36-12-8-19(9-13-36)24-17-41-29(34-24)35-28-25(39-21-5-3-20(31)4-6-21)15-22(16-33-28)42-26-7-11-32-23-10-14-40-27(23)26;/h3-7,10-11,14-19H,8-9,12-13H2,1-2H3,(H,33,34,35);1H
• InChIKey: KLBIWYRBSDRENW-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride?

The IUPAC name of propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride (CID 87228927) is propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride?

The canonical SMILES for propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride is CC(C)OC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.Cl.

What is the InChIKey of propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride?

The InChIKey is KLBIWYRBSDRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S3.ClH/c1-18(2)38-30(37)36-12-8-19(9-13-36)24-17-41-29(34-24)35-28-25(39-21-5-3-20(31)4-6-21)15-22(16-33-28)42-26-7-11-32-23-10-14-40-27(23)26;/h3-7,10-11,14-19H,8-9,12-13H2,1-2H3,(H,33,34,35);1H.

What are the key properties of propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride?

propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 658.25 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 87228927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).