tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate

C31H33N5O4S — CID 166172235

About tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate (PubChem CID 166172235) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 166172235
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1cccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
• InChI: InChI=1S/C31H33N5O4S/c1-30(2,3)40-29(39)36-31(4,5)24-11-7-10-23(17-24)27(38)33-18-26(37)35-28-34-25(19-41-28)22-9-6-8-21(16-22)20-12-14-32-15-13-20/h6-17,19H,18H2,1-5H3,(H,33,38)(H,36,39)(H,34,35,37)
• InChIKey: BIOPEKAAEQEPKT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate (CID 166172235) is tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate?

The InChIKey is BIOPEKAAEQEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-30(2,3)40-29(39)36-31(4,5)24-11-7-10-23(17-24)27(38)33-18-26(37)35-28-34-25(19-41-28)22-9-6-8-21(16-22)20-12-14-32-15-13-20/h6-17,19H,18H2,1-5H3,(H,33,38)(H,36,39)(H,34,35,37).

What are the key properties of tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate has a molecular weight of 571.70 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 166172235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).