(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

C30H30N6O2S — CID 135260897

About (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one (PubChem CID 135260897) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
• PubChem CID: 135260897
• Molecular Formula: C30H30N6O2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.22
• IUPAC Name: (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
• SMILES: N[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(-c4cncs4)c23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H30N6O2S/c31-25(30(37)36-14-12-35(13-15-36)19-22-4-2-1-3-5-22)16-21-6-8-23(9-7-21)38-26-10-11-33-29-28(26)24(17-34-29)27-18-32-20-39-27/h1-11,17-18,20,25H,12-16,19,31H2,(H,33,34)/t25-/m0/s1
• InChIKey: AQJGQUFYGYVGKJ-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one (CID 135260897) is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one is N[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(-c4cncs4)c23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?

The InChIKey is AQJGQUFYGYVGKJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N6O2S/c31-25(30(37)36-14-12-35(13-15-36)19-22-4-2-1-3-5-22)16-21-6-8-23(9-7-21)38-26-10-11-33-29-28(26)24(17-34-29)27-18-32-20-39-27/h1-11,17-18,20,25H,12-16,19,31H2,(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one has a molecular weight of 538.68 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one is sourced from PubChem (CID 135260897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).