N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide

C21H22N4O2S — CID 55528508

IUPACN-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccs1
InChIInChI=1S/C21H22N4O2S/c1-14(26)24-18(19-5-3-11-28-19)12-20(27)25-9-6-15(7-10-25)17-13-23-21-16(17)4-2-8-22-21/h2-6,8,11,13,18H,7,9-10,12H2,1H3,(H,22,23)(H,24,26)
InChIKeyPEPXDKYZWUZTDX-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.51
Rot. Bonds5

About N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide

N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide (PubChem CID 55528508) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide
PubChem CID55528508
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccs1
InChIInChI=1S/C21H22N4O2S/c1-14(26)24-18(19-5-3-11-28-19)12-20(27)25-9-6-15(7-10-25)17-13-23-21-16(17)4-2-8-22-21/h2-6,8,11,13,18H,7,9-10,12H2,1H3,(H,22,23)(H,24,26)
InChIKeyPEPXDKYZWUZTDX-UHFFFAOYSA-N
XLogP3.51
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide (CID 55528508) is N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide is CC(=O)NC(CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccs1.
What is the InChIKey of N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is PEPXDKYZWUZTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(26)24-18(19-5-3-11-28-19)12-20(27)25-9-6-15(7-10-25)17-13-23-21-16(17)4-2-8-22-21/h2-6,8,11,13,18H,7,9-10,12H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 55528508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).