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

C31H41ClN6O5S2 — CID 22710945

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

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 22710945) has the molecular formula C31H41ClN6O5S2 and a molecular weight of 677.29 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
• PubChem CID: 22710945
• Molecular Formula: C31H41ClN6O5S2
• Molecular Weight: 677.29 g/mol
• Exact Mass: 676.23
• IUPAC Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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)c4cc5cc(Cl)ccc5[nH]4)CC3CCN3CCCCC3)sc2CN1
• InChI: InChI=1S/C31H41ClN6O5S2/c1-31(2,3)43-30(40)25-17-24-26(18-33-25)44-28(35-24)29(39)38-14-13-37(19-22(38)9-12-36-10-5-4-6-11-36)45(41,42)27-16-20-15-21(32)7-8-23(20)34-27/h7-8,15-16,22,25,33-34H,4-6,9-14,17-19H2,1-3H3
• InChIKey: ARQYJXYYAJGRAA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.29
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (CID 22710945) is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)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)c4cc5cc(Cl)ccc5[nH]4)CC3CCN3CCCCC3)sc2CN1.

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

The InChIKey is ARQYJXYYAJGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O5S2/c1-31(2,3)43-30(40)25-17-24-26(18-33-25)44-28(35-24)29(39)38-14-13-37(19-22(38)9-12-36-10-5-4-6-11-36)45(41,42)27-16-20-15-21(32)7-8-23(20)34-27/h7-8,15-16,22,25,33-34H,4-6,9-14,17-19H2,1-3H3.

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

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 677.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 22710945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).