6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide

C16H20N4O3S — CID 125004135

IUPAC6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
SMILESCCc1nccn1-c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1
InChIInChI=1S/C16H20N4O3S/c1-3-13-17-7-8-20(13)14-5-4-12(10-18-14)15(21)19-16(2)6-9-24(22,23)11-16/h4-5,7-8,10H,3,6,9,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeySWPBTKOYRITQFD-MRXNPFEDSA-N
MW348.43 g/mol
LogP1.14
Rot. Bonds4

About 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide

6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide (PubChem CID 125004135) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
PubChem CID125004135
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
SMILESCCc1nccn1-c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1
InChIInChI=1S/C16H20N4O3S/c1-3-13-17-7-8-20(13)14-5-4-12(10-18-14)15(21)19-16(2)6-9-24(22,23)11-16/h4-5,7-8,10H,3,6,9,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeySWPBTKOYRITQFD-MRXNPFEDSA-N
XLogP1.14
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide (CID 125004135) is 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide is CCc1nccn1-c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1.
What is the InChIKey of 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide?
The InChIKey is SWPBTKOYRITQFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-13-17-7-8-20(13)14-5-4-12(10-18-14)15(21)19-16(2)6-9-24(22,23)11-16/h4-5,7-8,10H,3,6,9,11H2,1-2H3,(H,19,21)/t16-/m1/s1.
What are the key properties of 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide?
6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 125004135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).