1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate

C27H31ClN6O10S3 — CID 22711097

About 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate

1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 22711097) has the molecular formula C27H31ClN6O10S3 and a molecular weight of 731.23 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
• PubChem CID: 22711097
• Molecular Formula: C27H31ClN6O10S3
• Molecular Weight: 731.23 g/mol
• Exact Mass: 730.10
• IUPAC Name: 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
• SMILES: CC(=O)OC(C)OC(=O)C1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3CC(=O)NS(C)(=O)=O)sc2CN1
• InChI: InChI=1S/C27H31ClN6O10S3/c1-14(35)43-15(2)44-27(38)21-11-20-22(12-29-21)45-25(31-20)26(37)34-7-6-33(13-18(34)10-23(36)32-46(3,39)40)47(41,42)24-9-16-8-17(28)4-5-19(16)30-24/h4-5,8-9,15,18,21,29-30H,6-7,10-13H2,1-3H3,(H,32,36)
• InChIKey: XRKSXPLRYCDGHV-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 214.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.23
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

The IUPAC name of 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate (CID 22711097) is 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate?

The canonical SMILES for 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate is CC(=O)OC(C)OC(=O)C1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3CC(=O)NS(C)(=O)=O)sc2CN1.

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

The InChIKey is XRKSXPLRYCDGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O10S3/c1-14(35)43-15(2)44-27(38)21-11-20-22(12-29-21)45-25(31-20)26(37)34-7-6-33(13-18(34)10-23(36)32-46(3,39)40)47(41,42)24-9-16-8-17(28)4-5-19(16)30-24/h4-5,8-9,15,18,21,29-30H,6-7,10-13H2,1-3H3,(H,32,36).

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

1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 731.23 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-[2-(methanesulfonamido)-2-oxoethyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 22711097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).