2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone

C26H27N5O4S — CID 154536327

IUPAC2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone
SMILESCCc1ncc(-c2ncc(OC)c3c(C(=O)C(O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
InChIInChI=1S/C26H27N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,26,28,34H,3,9-12H2,1-2H3
InChIKeySLLPJUNPTSKHIP-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.22
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone

2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone (PubChem CID 154536327) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone
PubChem CID154536327
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone
SMILESCCc1ncc(-c2ncc(OC)c3c(C(=O)C(O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
InChIInChI=1S/C26H27N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,26,28,34H,3,9-12H2,1-2H3
InChIKeySLLPJUNPTSKHIP-UHFFFAOYSA-N
XLogP3.22
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-2-hydroxy-1-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethanone
CID 163943314
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane
CID 155742862
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958728
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium
CID 164540519
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58270141
4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 164540699
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 86847767
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone (CID 154536327) is 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone is CCc1ncc(-c2ncc(OC)c3c(C(=O)C(O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone?
The InChIKey is SLLPJUNPTSKHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,26,28,34H,3,9-12H2,1-2H3.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone?
2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone has a molecular weight of 505.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-1-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-hydroxyethanone is sourced from PubChem (CID 154536327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).