N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide

C13H16N4O3S — CID 126840622

IUPACN-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide
SMILESO=C(NC1(CO)CCSCC1)c1ccnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C13H16N4O3S/c18-7-13(2-5-21-6-3-13)17-11(19)8-1-4-14-10-9(8)15-12(20)16-10/h1,4,18H,2-3,5-7H2,(H,17,19)(H2,14,15,16,20)
InChIKeyOAQGCCOXJWKSNR-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.24
Rot. Bonds3

About N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide

N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide (PubChem CID 126840622) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide
PubChem CID126840622
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide
SMILESO=C(NC1(CO)CCSCC1)c1ccnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C13H16N4O3S/c18-7-13(2-5-21-6-3-13)17-11(19)8-1-4-14-10-9(8)15-12(20)16-10/h1,4,18H,2-3,5-7H2,(H,17,19)(H2,14,15,16,20)
InChIKeyOAQGCCOXJWKSNR-UHFFFAOYSA-N
XLogP0.24
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide (CID 126840622) is N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide is O=C(NC1(CO)CCSCC1)c1ccnc2[nH]c(=O)[nH]c12.
What is the InChIKey of N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide?
The InChIKey is OAQGCCOXJWKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-7-13(2-5-21-6-3-13)17-11(19)8-1-4-14-10-9(8)15-12(20)16-10/h1,4,18H,2-3,5-7H2,(H,17,19)(H2,14,15,16,20).
What are the key properties of N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide?
N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)thian-4-yl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-7-carboxamide is sourced from PubChem (CID 126840622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).