[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H25N5O3S2 — CID 66557475

IUPAC[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CCN(C)CC3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N5O3S2/c1-14-22-19-17(26(14)15-5-11-31(28,29)13-15)12-16(18-4-3-10-30-18)23-20(19)21(27)25-8-6-24(2)7-9-25/h3-4,10,12,15H,5-9,11,13H2,1-2H3
InChIKeyLWRKXEWJFZBRKK-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.22
Rot. Bonds3

About [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 66557475) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID66557475
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CCN(C)CC3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N5O3S2/c1-14-22-19-17(26(14)15-5-11-31(28,29)13-15)12-16(18-4-3-10-30-18)23-20(19)21(27)25-8-6-24(2)7-9-25/h3-4,10,12,15H,5-9,11,13H2,1-2H3
InChIKeyLWRKXEWJFZBRKK-UHFFFAOYSA-N
XLogP2.22
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 66557475) is [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1nc2c(C(=O)N3CCN(C)CC3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LWRKXEWJFZBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-14-22-19-17(26(14)15-5-11-31(28,29)13-15)12-16(18-4-3-10-30-18)23-20(19)21(27)25-8-6-24(2)7-9-25/h3-4,10,12,15H,5-9,11,13H2,1-2H3.
What are the key properties of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 459.60 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 66557475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).