N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide

C16H20N6OS — CID 176503947

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)NCCSc3nccn3C)cnc21
InChIInChI=1S/C16H20N6OS/c1-11(2)22-10-20-13-8-12(9-19-14(13)22)15(23)17-5-7-24-16-18-4-6-21(16)3/h4,6,8-11H,5,7H2,1-3H3,(H,17,23)
InChIKeyIKFPAVMRQBFRIA-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.27
Rot. Bonds6

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176503947) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID176503947
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)NCCSc3nccn3C)cnc21
InChIInChI=1S/C16H20N6OS/c1-11(2)22-10-20-13-8-12(9-19-14(13)22)15(23)17-5-7-24-16-18-4-6-21(16)3/h4,6,8-11H,5,7H2,1-3H3,(H,17,23)
InChIKeyIKFPAVMRQBFRIA-UHFFFAOYSA-N
XLogP2.27
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide (CID 176503947) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide is CC(C)n1cnc2cc(C(=O)NCCSc3nccn3C)cnc21.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is IKFPAVMRQBFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11(2)22-10-20-13-8-12(9-19-14(13)22)15(23)17-5-7-24-16-18-4-6-21(16)3/h4,6,8-11H,5,7H2,1-3H3,(H,17,23).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).