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

C22H22N4O4S — CID 162663914

IUPACN-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccncc2)c(CN2CCOCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C22H22N4O4S/c27-21(18-14-29-16-3-1-2-4-17(16)30-18)25-22-24-20(15-5-7-23-8-6-15)19(31-22)13-26-9-11-28-12-10-26/h1-8,18H,9-14H2,(H,24,25,27)
InChIKeyOMPYLMKMKVHILC-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.82
Rot. Bonds5

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

N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162663914) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID162663914
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccncc2)c(CN2CCOCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C22H22N4O4S/c27-21(18-14-29-16-3-1-2-4-17(16)30-18)25-22-24-20(15-5-7-23-8-6-15)19(31-22)13-26-9-11-28-12-10-26/h1-8,18H,9-14H2,(H,24,25,27)
InChIKeyOMPYLMKMKVHILC-UHFFFAOYSA-N
XLogP2.82
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
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-ylmethyl)-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-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162663914) is N-[5-(morpholin-4-ylmethyl)-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-ylmethyl)-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-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccncc2)c(CN2CCOCC2)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OMPYLMKMKVHILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-21(18-14-29-16-3-1-2-4-17(16)30-18)25-22-24-20(15-5-7-23-8-6-15)19(31-22)13-26-9-11-28-12-10-26/h1-8,18H,9-14H2,(H,24,25,27).
What are the key properties of N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(morpholin-4-ylmethyl)-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162663914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).