1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

C25H25N7O3S — CID 156854992

IUPAC1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2cccs2)n3CC)n1
InChIInChI=1S/C25H25N7O3S/c1-4-31-15-26-24(30-31)29-21(33)17-14-18-20(27-22(17)35-3)28-23(32(18)5-2)25(34,19-12-9-13-36-19)16-10-7-6-8-11-16/h6-15,34H,4-5H2,1-3H3,(H,29,30,33)
InChIKeyKKVOXBNNSGWIAJ-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.67
Rot. Bonds8

About 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156854992) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156854992
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2cccs2)n3CC)n1
InChIInChI=1S/C25H25N7O3S/c1-4-31-15-26-24(30-31)29-21(33)17-14-18-20(27-22(17)35-3)28-23(32(18)5-2)25(34,19-12-9-13-36-19)16-10-7-6-8-11-16/h6-15,34H,4-5H2,1-3H3,(H,29,30,33)
InChIKeyKKVOXBNNSGWIAJ-UHFFFAOYSA-N
XLogP3.67
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 156854992) is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2cccs2)n3CC)n1.
What is the InChIKey of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is KKVOXBNNSGWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-4-31-15-26-24(30-31)29-21(33)17-14-18-20(27-22(17)35-3)28-23(32(18)5-2)25(34,19-12-9-13-36-19)16-10-7-6-8-11-16/h6-15,34H,4-5H2,1-3H3,(H,29,30,33).
What are the key properties of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-(hydroxy-phenyl-thiophen-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156854992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).