1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C23H20N6O4S — CID 5280171

IUPAC1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2nccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12
InChIInChI=1S/C23H20N6O4S/c1-33-16-13-27-19(21-25-6-11-34-21)18-17(16)14(12-26-18)20(30)23(32)29-9-7-28(8-10-29)22(31)15-4-2-3-5-24-15/h2-6,11-13,26H,7-10H2,1H3
InChIKeyQRSCOHZESJNVQX-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 5280171) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID5280171
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2nccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12
InChIInChI=1S/C23H20N6O4S/c1-33-16-13-27-19(21-25-6-11-34-21)18-17(16)14(12-26-18)20(30)23(32)29-9-7-28(8-10-29)22(31)15-4-2-3-5-24-15/h2-6,11-13,26H,7-10H2,1H3
InChIKeyQRSCOHZESJNVQX-UHFFFAOYSA-N
XLogP2.26
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 5280171) is 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2nccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is QRSCOHZESJNVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-33-16-13-27-19(21-25-6-11-34-21)18-17(16)14(12-26-18)20(30)23(32)29-9-7-28(8-10-29)22(31)15-4-2-3-5-24-15/h2-6,11-13,26H,7-10H2,1H3.
What are the key properties of 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 476.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5280171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).