N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H20N4O4S — CID 162666223

IUPACN-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccncc2)c(N2CCOCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C21H20N4O4S/c26-19(17-13-28-15-3-1-2-4-16(15)29-17)24-21-23-18(14-5-7-22-8-6-14)20(30-21)25-9-11-27-12-10-25/h1-8,17H,9-13H2,(H,23,24,26)
InChIKeySIRCSJXXTMMMFZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.82
Rot. Bonds4

About N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162666223) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID162666223
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccncc2)c(N2CCOCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C21H20N4O4S/c26-19(17-13-28-15-3-1-2-4-16(15)29-17)24-21-23-18(14-5-7-22-8-6-14)20(30-21)25-9-11-27-12-10-25/h1-8,17H,9-13H2,(H,23,24,26)
InChIKeySIRCSJXXTMMMFZ-UHFFFAOYSA-N
XLogP2.82
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162666223) is N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccncc2)c(N2CCOCC2)s1)C1COc2ccccc2O1.
What is the InChIKey of N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SIRCSJXXTMMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-19(17-13-28-15-3-1-2-4-16(15)29-17)24-21-23-18(14-5-7-22-8-6-14)20(30-21)25-9-11-27-12-10-25/h1-8,17H,9-13H2,(H,23,24,26).
What are the key properties of N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162666223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).