N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide

C25H22N6O2S — CID 155554069

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2csc(-c3cnc4nc(COc5ccccc5)[nH]c4c3)c2)N=N1
InChIInChI=1S/C25H22N6O2S/c1-2-3-9-25(30-31-25)10-11-26-24(32)18-13-21(34-16-18)17-12-20-23(27-14-17)29-22(28-20)15-33-19-7-5-4-6-8-19/h1,4-8,12-14,16H,3,9-11,15H2,(H,26,32)(H,27,28,29)
InChIKeyFPIYUJRWYFEMJF-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.96
Rot. Bonds10

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide (PubChem CID 155554069) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
PubChem CID155554069
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2csc(-c3cnc4nc(COc5ccccc5)[nH]c4c3)c2)N=N1
InChIInChI=1S/C25H22N6O2S/c1-2-3-9-25(30-31-25)10-11-26-24(32)18-13-21(34-16-18)17-12-20-23(27-14-17)29-22(28-20)15-33-19-7-5-4-6-8-19/h1,4-8,12-14,16H,3,9-11,15H2,(H,26,32)(H,27,28,29)
InChIKeyFPIYUJRWYFEMJF-UHFFFAOYSA-N
XLogP4.96
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide (CID 155554069) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide is C#CCCC1(CCNC(=O)c2csc(-c3cnc4nc(COc5ccccc5)[nH]c4c3)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide?
The InChIKey is FPIYUJRWYFEMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-2-3-9-25(30-31-25)10-11-26-24(32)18-13-21(34-16-18)17-12-20-23(27-14-17)29-22(28-20)15-33-19-7-5-4-6-8-19/h1,4-8,12-14,16H,3,9-11,15H2,(H,26,32)(H,27,28,29).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide is sourced from PubChem (CID 155554069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).