[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

C22H21N5OS — CID 53173093

IUPAC[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(-c2nc(C(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21
InChIInChI=1S/C22H21N5OS/c1-25-14-18(17-8-5-9-23-20(17)25)21-24-19(15-29-21)22(28)27-12-10-26(11-13-27)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
InChIKeyIVCBYYLRIMQFKT-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.66
Rot. Bonds3

About [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 53173093) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID53173093
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(-c2nc(C(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21
InChIInChI=1S/C22H21N5OS/c1-25-14-18(17-8-5-9-23-20(17)25)21-24-19(15-29-21)22(28)27-12-10-26(11-13-27)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3
InChIKeyIVCBYYLRIMQFKT-UHFFFAOYSA-N
XLogP3.66
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 53173093) is [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cn1cc(-c2nc(C(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21.
What is the InChIKey of [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IVCBYYLRIMQFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-25-14-18(17-8-5-9-23-20(17)25)21-24-19(15-29-21)22(28)27-12-10-26(11-13-27)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 403.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 53173093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).