[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone

C22H21N5O3S2 — CID 24748869

IUPAC[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3nccs3)nccc12
InChIInChI=1S/C22H21N5O3S2/c1-15-14-26(22(28)16-5-3-2-4-6-16)10-11-27(15)32(29,30)18-13-25-19-17(18)7-8-23-20(19)21-24-9-12-31-21/h2-9,12-13,15,25H,10-11,14H2,1H3
InChIKeyZCBXKVDZSCIMDK-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.22
Rot. Bonds4

About [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone

[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 24748869) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24748869
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3nccs3)nccc12
InChIInChI=1S/C22H21N5O3S2/c1-15-14-26(22(28)16-5-3-2-4-6-16)10-11-27(15)32(29,30)18-13-25-19-17(18)7-8-23-20(19)21-24-9-12-31-21/h2-9,12-13,15,25H,10-11,14H2,1H3
InChIKeyZCBXKVDZSCIMDK-UHFFFAOYSA-N
XLogP3.22
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24749265
[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 73350683
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 24749483
[4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24748778
[4-[(5-fluoro-1H-indol-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24749936
(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749583
(2-amino-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749484
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 59693825
[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 73346059
3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 10117928
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane
CID 142160286

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24748869) is [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3nccs3)nccc12.
What is the InChIKey of [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is ZCBXKVDZSCIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-15-14-26(22(28)16-5-3-2-4-6-16)10-11-27(15)32(29,30)18-13-25-19-17(18)7-8-23-20(19)21-24-9-12-31-21/h2-9,12-13,15,25H,10-11,14H2,1H3.
What are the key properties of [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 467.58 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24748869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).