ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

C23H22N4O3S — CID 2008799

About ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (PubChem CID 2008799) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
• PubChem CID: 2008799
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C23H22N4O3S/c1-2-30-23(29)26-19(12-16-13-24-18-11-7-6-10-17(16)18)21(28)27-22-25-20(14-31-22)15-8-4-3-5-9-15/h3-11,13-14,19,24H,2,12H2,1H3,(H,26,29)(H,25,27,28)/t19-/m0/s1
• InChIKey: ZPWSQPMAMKDGBQ-IBGZPJMESA-N
• XLogP: 4.59
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (CID 2008799) is ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

The InChIKey is ZPWSQPMAMKDGBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-30-23(29)26-19(12-16-13-24-18-11-7-6-10-17(16)18)21(28)27-22-25-20(14-31-22)15-8-4-3-5-9-15/h3-11,13-14,19,24H,2,12H2,1H3,(H,26,29)(H,25,27,28)/t19-/m0/s1.

What are the key properties of ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?

ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 434.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 2008799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).