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

C26H28FN5O2S — CID 11518844

IUPACN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1
InChIInChI=1S/C26H28FN5O2S/c27-21-8-11-29-25-24(21)20(15-30-25)22-16-35-26(31-22)32-23(33)14-18-3-1-5-19(13-18)34-12-2-4-17-6-9-28-10-7-17/h1,3,5,8,11,13,15-17,28H,2,4,6-7,9-10,12,14H2,(H,29,30)(H,31,32,33)
InChIKeySRMXXHHTPHUVOW-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.17
Rot. Bonds9

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

N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide (PubChem CID 11518844) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide
PubChem CID11518844
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1
InChIInChI=1S/C26H28FN5O2S/c27-21-8-11-29-25-24(21)20(15-30-25)22-16-35-26(31-22)32-23(33)14-18-3-1-5-19(13-18)34-12-2-4-17-6-9-28-10-7-17/h1,3,5,8,11,13,15-17,28H,2,4,6-7,9-10,12,14H2,(H,29,30)(H,31,32,33)
InChIKeySRMXXHHTPHUVOW-UHFFFAOYSA-N
XLogP5.17
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide?
The IUPAC name of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide (CID 11518844) is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide?
The canonical SMILES for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide is O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1.
What is the InChIKey of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide?
The InChIKey is SRMXXHHTPHUVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c27-21-8-11-29-25-24(21)20(15-30-25)22-16-35-26(31-22)32-23(33)14-18-3-1-5-19(13-18)34-12-2-4-17-6-9-28-10-7-17/h1,3,5,8,11,13,15-17,28H,2,4,6-7,9-10,12,14H2,(H,29,30)(H,31,32,33).
What are the key properties of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide?
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(3-piperidin-4-ylpropoxy)phenyl]acetamide is sourced from PubChem (CID 11518844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).