1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C24H21N5O3S — CID 59693969

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-c4nccs4)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C24H21N5O3S/c1-15-14-28(10-11-29(15)23(31)16-5-3-2-4-6-16)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m1/s1
InChIKeyZEPXSPZRSALBEQ-OAHLLOKOSA-N
MW459.53 g/mol
LogP3.24
Rot. Bonds4

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59693969) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID59693969
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-c4nccs4)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C24H21N5O3S/c1-15-14-28(10-11-29(15)23(31)16-5-3-2-4-6-16)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m1/s1
InChIKeyZEPXSPZRSALBEQ-OAHLLOKOSA-N
XLogP3.24
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 59693969) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-c4nccs4)ccnc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is ZEPXSPZRSALBEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-14-28(10-11-29(15)23(31)16-5-3-2-4-6-16)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 459.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59693969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).