ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate

C26H30N6O7S3 — CID 139897127

About ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate

ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate (PubChem CID 139897127) has the molecular formula C26H30N6O7S3 and a molecular weight of 634.76 g/mol. Its IUPAC name is ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate
• PubChem CID: 139897127
• Molecular Formula: C26H30N6O7S3
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.13
• IUPAC Name: ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CS(=O)(=O)NC(=O)OCC)C3)cc2c1
• InChI: InChI=1S/C26H30N6O7S3/c1-4-17-6-7-20-18(12-17)13-23(27-20)42(37,38)31-10-11-32(19(14-31)16-41(35,36)29-26(34)39-5-2)25(33)24-28-21-8-9-30(3)15-22(21)40-24/h1,6-7,12-13,19,27H,5,8-11,14-16H2,2-3H3,(H,29,34)
• InChIKey: MIQVKHPVWOYGOA-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 162.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate?

The IUPAC name of ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate (CID 139897127) is ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate.

What is the SMILES notation for ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate?

The canonical SMILES for ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CS(=O)(=O)NC(=O)OCC)C3)cc2c1.

What is the InChIKey of ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate?

The InChIKey is MIQVKHPVWOYGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7S3/c1-4-17-6-7-20-18(12-17)13-23(27-20)42(37,38)31-10-11-32(19(14-31)16-41(35,36)29-26(34)39-5-2)25(33)24-28-21-8-9-30(3)15-22(21)40-24/h1,6-7,12-13,19,27H,5,8-11,14-16H2,2-3H3,(H,29,34).

What are the key properties of ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate?

ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methylsulfonyl]carbamate is sourced from PubChem (CID 139897127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).