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

C28H35FN6O4S — CID 67054478

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

tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054478) has the molecular formula C28H35FN6O4S and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054478
• Molecular Formula: C28H35FN6O4S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.24
• IUPAC Name: tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: Cc1cc(NC(=O)N(CCN(C)C)Cc2ccc(C(=O)Nc3cscc3NC(=O)OC(C)(C)C)nc2)ccc1F
• InChI: InChI=1S/C28H35FN6O4S/c1-18-13-20(8-9-21(18)29)31-26(37)35(12-11-34(5)6)15-19-7-10-22(30-14-19)25(36)32-23-16-40-17-24(23)33-27(38)39-28(2,3)4/h7-10,13-14,16-17H,11-12,15H2,1-6H3,(H,31,37)(H,32,36)(H,33,38)
• InChIKey: MOTDULNBXHBZGM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054478) is tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is Cc1cc(NC(=O)N(CCN(C)C)Cc2ccc(C(=O)Nc3cscc3NC(=O)OC(C)(C)C)nc2)ccc1F.

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

The InChIKey is MOTDULNBXHBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4S/c1-18-13-20(8-9-21(18)29)31-26(37)35(12-11-34(5)6)15-19-7-10-22(30-14-19)25(36)32-23-16-40-17-24(23)33-27(38)39-28(2,3)4/h7-10,13-14,16-17H,11-12,15H2,1-6H3,(H,31,37)(H,32,36)(H,33,38).

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

tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 570.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).