[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone

C22H20N4O2S — CID 11661380

IUPAC[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCc1sc(C(=O)N2CCOCC2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C22H20N4O2S/c1-14-19(25-21(29-14)22(27)26-7-9-28-10-8-26)18-13-24-20-17(18)11-16(12-23-20)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,23,24)
InChIKeyCRKWQKPUQROYIL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.13
Rot. Bonds3

About [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone

[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (PubChem CID 11661380) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
PubChem CID11661380
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCc1sc(C(=O)N2CCOCC2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C22H20N4O2S/c1-14-19(25-21(29-14)22(27)26-7-9-28-10-8-26)18-13-24-20-17(18)11-16(12-23-20)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,23,24)
InChIKeyCRKWQKPUQROYIL-UHFFFAOYSA-N
XLogP4.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (CID 11661380) is [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is Cc1sc(C(=O)N2CCOCC2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is CRKWQKPUQROYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-19(25-21(29-14)22(27)26-7-9-28-10-8-26)18-13-24-20-17(18)11-16(12-23-20)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,23,24).
What are the key properties of [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 404.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11661380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).