(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile

C23H25N7OS — CID 155356439

IUPAC(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile
SMILESC=C(/C=C\C(=C/CC)C(C#N)N1CCS(=O)CC1)n1cc(-c2ccnc3nc[nH]c23)cn1
InChIInChI=1S/C23H25N7OS/c1-3-4-18(21(13-24)29-9-11-32(31)12-10-29)6-5-17(2)30-15-19(14-28-30)20-7-8-25-23-22(20)26-16-27-23/h4-8,14-16,21H,2-3,9-12H2,1H3,(H,25,26,27)/b6-5-,18-4+
InChIKeyRQPLHBQAAYWLRK-BSXFWRJSSA-N
MW447.57 g/mol
LogP3.14
Rot. Bonds7

About (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile

(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile (PubChem CID 155356439) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile.

Molecular Properties

Compound Name(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile
PubChem CID155356439
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile
SMILESC=C(/C=C\C(=C/CC)C(C#N)N1CCS(=O)CC1)n1cc(-c2ccnc3nc[nH]c23)cn1
InChIInChI=1S/C23H25N7OS/c1-3-4-18(21(13-24)29-9-11-32(31)12-10-29)6-5-17(2)30-15-19(14-28-30)20-7-8-25-23-22(20)26-16-27-23/h4-8,14-16,21H,2-3,9-12H2,1H3,(H,25,26,27)/b6-5-,18-4+
InChIKeyRQPLHBQAAYWLRK-BSXFWRJSSA-N
XLogP3.14
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile?
The IUPAC name of (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile (CID 155356439) is (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile.
What is the SMILES notation for (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile?
The canonical SMILES for (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile is C=C(/C=C\C(=C/CC)C(C#N)N1CCS(=O)CC1)n1cc(-c2ccnc3nc[nH]c23)cn1.
What is the InChIKey of (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile?
The InChIKey is RQPLHBQAAYWLRK-BSXFWRJSSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-3-4-18(21(13-24)29-9-11-32(31)12-10-29)6-5-17(2)30-15-19(14-28-30)20-7-8-25-23-22(20)26-16-27-23/h4-8,14-16,21H,2-3,9-12H2,1H3,(H,25,26,27)/b6-5-,18-4+.
What are the key properties of (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile?
(3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile has a molecular weight of 447.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)-3-propylidenehepta-4,6-dienenitrile is sourced from PubChem (CID 155356439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).