methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate

C26H32N8O6S2 — CID 22711469

About methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate

methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate (PubChem CID 22711469) has the molecular formula C26H32N8O6S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate
• PubChem CID: 22711469
• Molecular Formula: C26H32N8O6S2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.19
• IUPAC Name: methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate
• SMILES: CNC(=O)CC1CN(S(=O)(=O)c2cc3ccc(/C(N)=N\C(=O)OC)cc3[nH]2)CCN1C(=O)c1nc2c(s1)CNC(C)C2
• InChI: InChI=1S/C26H32N8O6S2/c1-14-8-19-20(12-29-14)41-24(31-19)25(36)34-7-6-33(13-17(34)11-21(35)28-2)42(38,39)22-10-15-4-5-16(9-18(15)30-22)23(27)32-26(37)40-3/h4-5,9-10,14,17,29-30H,6-8,11-13H2,1-3H3,(H,28,35)(H2,27,32,37)
• InChIKey: PSPVHEZJTRVSQS-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 192.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate?

The IUPAC name of methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate (CID 22711469) is methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate.

What is the SMILES notation for methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate?

The canonical SMILES for methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate is CNC(=O)CC1CN(S(=O)(=O)c2cc3ccc(/C(N)=N\C(=O)OC)cc3[nH]2)CCN1C(=O)c1nc2c(s1)CNC(C)C2.

What is the InChIKey of methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate?

The InChIKey is PSPVHEZJTRVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O6S2/c1-14-8-19-20(12-29-14)41-24(31-19)25(36)34-7-6-33(13-17(34)11-21(35)28-2)42(38,39)22-10-15-4-5-16(9-18(15)30-22)23(27)32-26(37)40-3/h4-5,9-10,14,17,29-30H,6-8,11-13H2,1-3H3,(H,28,35)(H2,27,32,37).

What are the key properties of methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate?

methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate has a molecular weight of 616.73 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate is sourced from PubChem (CID 22711469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).