tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate

C24H27ClN4O5S3 — CID 22711303

About tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 22711303) has the molecular formula C24H27ClN4O5S3 and a molecular weight of 583.16 g/mol. Its IUPAC name is tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
• PubChem CID: 22711303
• Molecular Formula: C24H27ClN4O5S3
• Molecular Weight: 583.16 g/mol
• Exact Mass: 582.08
• IUPAC Name: tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)C1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)sc2CN1
• InChI: InChI=1S/C24H27ClN4O5S3/c1-24(2,3)34-23(31)17-12-16-19(13-26-17)36-21(27-16)22(30)28-6-8-29(9-7-28)37(32,33)20-10-14-4-5-15(25)11-18(14)35-20/h4-5,10-11,17,26H,6-9,12-13H2,1-3H3
• InChIKey: DHRBTLNFDBQKCX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.16
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (CID 22711303) is tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)C1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)sc2CN1.

What is the InChIKey of tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

The InChIKey is DHRBTLNFDBQKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S3/c1-24(2,3)34-23(31)17-12-16-19(13-26-17)36-21(27-16)22(30)28-6-8-29(9-7-28)37(32,33)20-10-14-4-5-15(25)11-18(14)35-20/h4-5,10-11,17,26H,6-9,12-13H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 583.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 22711303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).