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

C20H24N4O4S2 — CID 56725618

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
SMILESCOCC(C)NC(=O)c1nc(-c2cccs2)cc2c1nc(C)n2C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N4O4S2/c1-12(10-28-3)21-20(25)19-18-16(9-15(23-19)17-5-4-7-29-17)24(13(2)22-18)14-6-8-30(26,27)11-14/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,21,25)
InChIKeyKXPZMFRZTSSLHS-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.59
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide (PubChem CID 56725618) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
PubChem CID56725618
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
SMILESCOCC(C)NC(=O)c1nc(-c2cccs2)cc2c1nc(C)n2C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N4O4S2/c1-12(10-28-3)21-20(25)19-18-16(9-15(23-19)17-5-4-7-29-17)24(13(2)22-18)14-6-8-30(26,27)11-14/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,21,25)
InChIKeyKXPZMFRZTSSLHS-UHFFFAOYSA-N
XLogP2.59
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of 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) is 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide is COCC(C)NC(=O)c1nc(-c2cccs2)cc2c1nc(C)n2C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide?
The InChIKey is KXPZMFRZTSSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-12(10-28-3)21-20(25)19-18-16(9-15(23-19)17-5-4-7-29-17)24(13(2)22-18)14-6-8-30(26,27)11-14/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,21,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.59, 6 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)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 56725618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).