1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide

C21H20N4O3S3 — CID 66557557

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
SMILESCc1nc2c(C(=O)NCc3cccs3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20N4O3S3/c1-13-23-19-17(25(13)14-6-9-31(27,28)12-14)10-16(18-5-3-8-30-18)24-20(19)21(26)22-11-15-4-2-7-29-15/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,22,26)
InChIKeyJFGFBOKTADVPSR-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.82
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide

1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide (PubChem CID 66557557) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
PubChem CID66557557
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
SMILESCc1nc2c(C(=O)NCc3cccs3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20N4O3S3/c1-13-23-19-17(25(13)14-6-9-31(27,28)12-14)10-16(18-5-3-8-30-18)24-20(19)21(26)22-11-15-4-2-7-29-15/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,22,26)
InChIKeyJFGFBOKTADVPSR-UHFFFAOYSA-N
XLogP3.82
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-6-(4-fluorophenyl)-2-methyl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 66557550
1-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725606
1-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-phenylpropyl)-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725632
sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate
CID 56726083
1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725618
[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
N-[(4-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-6-(furan-2-yl)-2-methylimidazo[4,5-c]pyridine-4-carboxamide
CID 66557570
1-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-6-phenylimidazo[4,5-c]pyridine-4-carboxamide
CID 56726194
1-(1,1-dioxothiolan-3-yl)-2-methyl-N-(oxolan-2-ylmethyl)-6-phenylimidazo[4,5-c]pyridine-4-carboxamide
CID 66557476
1-(1,1-dioxothiolan-3-yl)-N-(4-fluorophenyl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 56727662
N-(3,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 56727663
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111530

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide (CID 66557557) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide is Cc1nc2c(C(=O)NCc3cccs3)nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide?
The InChIKey is JFGFBOKTADVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-13-23-19-17(25(13)14-6-9-31(27,28)12-14)10-16(18-5-3-8-30-18)24-20(19)21(26)22-11-15-4-2-7-29-15/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,22,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 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-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 66557557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).