2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

C25H28N6O2S — CID 11691434

IUPAC2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C25H28N6O2S/c32-23(30-25-29-22(17-34-25)21-16-28-24-20(21)6-2-7-27-24)15-18-4-1-5-19(14-18)33-13-3-10-31-11-8-26-9-12-31/h1-2,4-7,14,16-17,26H,3,8-13,15H2,(H,27,28)(H,29,30,32)
InChIKeyPUGCYUNGJKYXAB-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.54
Rot. Bonds9

About 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11691434) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11691434
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C25H28N6O2S/c32-23(30-25-29-22(17-34-25)21-16-28-24-20(21)6-2-7-27-24)15-18-4-1-5-19(14-18)33-13-3-10-31-11-8-26-9-12-31/h1-2,4-7,14,16-17,26H,3,8-13,15H2,(H,27,28)(H,29,30,32)
InChIKeyPUGCYUNGJKYXAB-UHFFFAOYSA-N
XLogP3.54
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11691434) is 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is PUGCYUNGJKYXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c32-23(30-25-29-22(17-34-25)21-16-28-24-20(21)6-2-7-27-24)15-18-4-1-5-19(14-18)33-13-3-10-31-11-8-26-9-12-31/h1-2,4-7,14,16-17,26H,3,8-13,15H2,(H,27,28)(H,29,30,32).
What are the key properties of 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11691434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).