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

C23H23N7O3S2 — CID 164623287

IUPAC1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2cccs2)c2cccs2)n3CC)n1
InChIInChI=1S/C23H23N7O3S2/c1-4-29-13-24-22(28-29)27-19(31)14-12-15-18(25-20(14)33-3)26-21(30(15)5-2)23(32,16-8-6-10-34-16)17-9-7-11-35-17/h6-13,32H,4-5H2,1-3H3,(H,27,28,31)
InChIKeyNNEQZCDEUPWRRX-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.73
Rot. Bonds8

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

1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 164623287) has the molecular formula C23H23N7O3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID164623287
Molecular FormulaC23H23N7O3S2
Molecular Weight509.62 g/mol
Exact Mass509.13
IUPAC Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2cccs2)c2cccs2)n3CC)n1
InChIInChI=1S/C23H23N7O3S2/c1-4-29-13-24-22(28-29)27-19(31)14-12-15-18(25-20(14)33-3)26-21(30(15)5-2)23(32,16-8-6-10-34-16)17-9-7-11-35-17/h6-13,32H,4-5H2,1-3H3,(H,27,28,31)
InChIKeyNNEQZCDEUPWRRX-UHFFFAOYSA-N
XLogP3.73
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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(dithiophen-2-yl)methyl]-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(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 164623287) is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-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(dithiophen-2-yl)methyl]-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(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2cccs2)c2cccs2)n3CC)n1.
What is the InChIKey of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is NNEQZCDEUPWRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S2/c1-4-29-13-24-22(28-29)27-19(31)14-12-15-18(25-20(14)33-3)26-21(30(15)5-2)23(32,16-8-6-10-34-16)17-9-7-11-35-17/h6-13,32H,4-5H2,1-3H3,(H,27,28,31).
What are the key properties of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 509.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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(dithiophen-2-yl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 164623287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).