tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C26H34N6O5S — CID 67054163

About tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054163) has the molecular formula C26H34N6O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054163
• Molecular Formula: C26H34N6O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: CN(C)CCN(Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C26H34N6O5S/c1-26(2,3)37-25(35)30-22-17-38-16-21(22)29-23(33)20-9-8-18(13-27-20)15-32(11-10-31(4)5)24(34)28-14-19-7-6-12-36-19/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)
• InChIKey: KMHBWQNJTATCJM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054163) is tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CN(C)CCN(Cc1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1)C(=O)NCc1ccco1.

What is the InChIKey of tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is KMHBWQNJTATCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5S/c1-26(2,3)37-25(35)30-22-17-38-16-21(22)29-23(33)20-9-8-18(13-27-20)15-32(11-10-31(4)5)24(34)28-14-19-7-6-12-36-19/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,28,34)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).