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

C25H23N5O3S — CID 71517876

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1
InChIInChI=1S/C25H23N5O3S/c1-15-14-34-23(28-15)18-8-9-26-21-19(12-27-20(18)21)22(31)25(33)29-10-11-30(16(2)13-29)24(32)17-6-4-3-5-7-17/h3-9,12,14,16,27H,10-11,13H2,1-2H3/t16-/m1/s1
InChIKeyNSKMTSKCKGLMES-MRXNPFEDSA-N
MW473.56 g/mol
LogP3.55
Rot. Bonds4

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71517876) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID71517876
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1
InChIInChI=1S/C25H23N5O3S/c1-15-14-34-23(28-15)18-8-9-26-21-19(12-27-20(18)21)22(31)25(33)29-10-11-30(16(2)13-29)24(32)17-6-4-3-5-7-17/h3-9,12,14,16,27H,10-11,13H2,1-2H3/t16-/m1/s1
InChIKeyNSKMTSKCKGLMES-MRXNPFEDSA-N
XLogP3.55
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.55
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-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71517876) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-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-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is NSKMTSKCKGLMES-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-15-14-34-23(28-15)18-8-9-26-21-19(12-27-20(18)21)22(31)25(33)29-10-11-30(16(2)13-29)24(32)17-6-4-3-5-7-17/h3-9,12,14,16,27H,10-11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 473.56 g/mol, XLogP of 3.55, 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-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).